[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

C21H21ClN2O4 — CID 9133426

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1N1CCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O4/c1-14(15-6-4-7-16(22)12-15)23-19(25)13-28-21(27)17-8-2-3-9-18(17)24-11-5-10-20(24)26/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyCVHMYSBPSQJBFE-AWEZNQCLSA-N
MW400.86 g/mol
LogP3.50
Rot. Bonds6

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9133426) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9133426
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1N1CCCC1=O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O4/c1-14(15-6-4-7-16(22)12-15)23-19(25)13-28-21(27)17-8-2-3-9-18(17)24-11-5-10-20(24)26/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyCVHMYSBPSQJBFE-AWEZNQCLSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131293
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133649
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133971
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134507
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131092
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725552
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131031

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9133426) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is C[C@H](NC(=O)COC(=O)c1ccccc1N1CCCC1=O)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is CVHMYSBPSQJBFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-14(15-6-4-7-16(22)12-15)23-19(25)13-28-21(27)17-8-2-3-9-18(17)24-11-5-10-20(24)26/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 400.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9133426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).