[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate

C16H16N2O3 — CID 7783953

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-12(13-5-3-2-4-6-13)18-15(19)11-21-16(20)14-7-9-17-10-8-14/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeySRPNCCPMKXSXHT-LBPRGKRZSA-N
MW284.31 g/mol
LogP2.12
Rot. Bonds5

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate (PubChem CID 7783953) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
PubChem CID7783953
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-12(13-5-3-2-4-6-13)18-15(19)11-21-16(20)14-7-9-17-10-8-14/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeySRPNCCPMKXSXHT-LBPRGKRZSA-N
XLogP2.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate (CID 7783953) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate is C[C@H](NC(=O)COC(=O)c1ccncc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate?
The InChIKey is SRPNCCPMKXSXHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12(13-5-3-2-4-6-13)18-15(19)11-21-16(20)14-7-9-17-10-8-14/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7783953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).