[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate

C16H15ClN2O3 — CID 7478194

IUPAC[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O3/c1-11(13-3-2-4-14(17)9-13)19-15(20)10-22-16(21)12-5-7-18-8-6-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyNDMJNHLCUMZTPZ-NSHDSACASA-N
MW318.76 g/mol
LogP2.77
Rot. Bonds5

About [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7478194) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7478194
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccncc1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN2O3/c1-11(13-3-2-4-14(17)9-13)19-15(20)10-22-16(21)12-5-7-18-8-6-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyNDMJNHLCUMZTPZ-NSHDSACASA-N
XLogP2.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[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-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749846
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529508
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532517
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 18099442
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate (CID 7478194) is [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate is C[C@H](NC(=O)COC(=O)c1ccncc1)c1cccc(Cl)c1.
What is the InChIKey of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is NDMJNHLCUMZTPZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-11(13-3-2-4-14(17)9-13)19-15(20)10-22-16(21)12-5-7-18-8-6-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.77, 5 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] pyridine-4-carboxylate is sourced from PubChem (CID 7478194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).