(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C21H27N3O4 — CID 158113757

IUPAC(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCC1(C(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4/c1-2-21(10-11-21)18(25)12-22-19(26)17-9-8-16-13-23(17)20(27)24(16)28-14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyHSSFOFNSDMXVQH-SJORKVTESA-N
MW385.46 g/mol
LogP2.26
Rot. Bonds8

About (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 158113757) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID158113757
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCCC1(C(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O4/c1-2-21(10-11-21)18(25)12-22-19(26)17-9-8-16-13-23(17)20(27)24(16)28-14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,22,26)/t16-,17+/m1/s1
InChIKeyHSSFOFNSDMXVQH-SJORKVTESA-N
XLogP2.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
7-oxo-N-(2-oxoheptyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 160870464
(2S,5R)-7-oxo-N-(2-oxobutyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid;propanehydrazide
CID 160915524
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2R,5R)-N'-methylsulfonyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694033
N'-(cyclopentanecarbonyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123709095
N-(4-methylcycloheptyl)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123972828
tert-butyl (2R,4R)-4-methyl-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]pyrrolidine-1-carboxylate
CID 157255105
2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 158113757) is (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CCC1(C(=O)CNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1.
What is the InChIKey of (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is HSSFOFNSDMXVQH-SJORKVTESA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-21(10-11-21)18(25)12-22-19(26)17-9-8-16-13-23(17)20(27)24(16)28-14-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,22,26)/t16-,17+/m1/s1.
What are the key properties of (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[2-(1-ethylcyclopropyl)-2-oxoethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 158113757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).