U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula 2C14H20N2.C2H2O4
Molecular Weight 522.6789
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-Methyl-1-(phenylmethyl)-1,6-diazaspiro[3.4]octane hemioxalate, (3S,4R)-

SMILES

OC(=O)C(O)=O.C[C@H]1CN(CC2=CC=CC=C2)[C@]13CCNC3.C[C@H]4CN(CC5=CC=CC=C5)[C@]46CCNC6

InChI

InChIKey=BXJKOBGUQURLJR-BPPGATGYSA-N
InChI=1S/2C14H20N2.C2H2O4/c2*1-12-9-16(14(12)7-8-15-11-14)10-13-5-3-2-4-6-13;3-1(4)2(5)6/h2*2-6,12,15H,7-11H2,1H3;(H,3,4)(H,5,6)/t2*12-,14-;/m00./s1

HIDE SMILES / InChI

Molecular Formula C14H20N2
Molecular Weight 216.322
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C2H2O4
Molecular Weight 90.0349
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:04:04 GMT 2025
Edited
by admin
on Wed Apr 02 19:04:04 GMT 2025
Record UNII
T9BJ3BP829
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3S,4R)-1-Benzyl-3-methyl-1,6-diazaspiro[3.4]octane oxalate
Preferred Name English
3-Methyl-1-(phenylmethyl)-1,6-diazaspiro[3.4]octane hemioxalate, (3S,4R)-
Systematic Name English
1,6-Diazaspiro[3.4]octane, 3-methyl-1-(phenylmethyl)-, ethanedioate (2:1), (3S,4R)-
Systematic Name English
Code System Code Type Description
CAS
2230683-29-9
Created by admin on Wed Apr 02 19:04:04 GMT 2025 , Edited by admin on Wed Apr 02 19:04:04 GMT 2025
PRIMARY
FDA UNII
T9BJ3BP829
Created by admin on Wed Apr 02 19:04:04 GMT 2025 , Edited by admin on Wed Apr 02 19:04:04 GMT 2025
PRIMARY
PUBCHEM
154975993
Created by admin on Wed Apr 02 19:04:04 GMT 2025 , Edited by admin on Wed Apr 02 19:04:04 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE