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

C17H16ClNO3 — CID 7515116

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-12(14-8-5-9-15(18)10-14)19-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyNFJXVMAPJYNUAU-LBPRGKRZSA-N
MW317.77 g/mol
LogP3.37
Rot. Bonds5

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

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate (PubChem CID 7515116) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
PubChem CID7515116
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-12(14-8-5-9-15(18)10-14)19-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyNFJXVMAPJYNUAU-LBPRGKRZSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775473
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811648
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate (CID 7515116) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate is C[C@H](NC(=O)COC(=O)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate?
The InChIKey is NFJXVMAPJYNUAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-12(14-8-5-9-15(18)10-14)19-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate has a molecular weight of 317.77 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate is sourced from PubChem (CID 7515116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).