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

Details

Stereochemistry ABSOLUTE
Molecular Formula C16H20N2O4
Molecular Weight 304.341
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,6-Diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, ethyl ester, (1R,2S,5R)-

SMILES

CCOC(=O)[C@@H]1CC[C@@H]2C[N@]1C(=O)N2OCC3=CC=CC=C3

InChI

InChIKey=PVECPYUZEQQDKD-KGLIPLIRSA-N
InChI=1S/C16H20N2O4/c1-2-21-15(19)14-9-8-13-10-17(14)16(20)18(13)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H20N2O4
Molecular Weight 304.341
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 20:55:10 GMT 2025
Edited
by admin
on Wed Apr 02 20:55:10 GMT 2025
Record UNII
9UBA96TTJ8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Ethyl (1R,2S,5R)-7-oxo-6-(phenylmethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
Preferred Name English
1,6-Diazabicyclo[3.2.1]octane-2-carboxylic acid, 7-oxo-6-(phenylmethoxy)-, ethyl ester, (1R,2S,5R)-
Systematic Name English
Ethyl (2S,5R)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
Systematic Name English
Code System Code Type Description
PUBCHEM
72204974
Created by admin on Wed Apr 02 20:55:10 GMT 2025 , Edited by admin on Wed Apr 02 20:55:10 GMT 2025
PRIMARY
FDA UNII
9UBA96TTJ8
Created by admin on Wed Apr 02 20:55:10 GMT 2025 , Edited by admin on Wed Apr 02 20:55:10 GMT 2025
PRIMARY
CAS
1463501-42-9
Created by admin on Wed Apr 02 20:55:10 GMT 2025 , Edited by admin on Wed Apr 02 20:55:10 GMT 2025
PRIMARY