[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate

C17H16ClN3O4 — CID 8017831

IUPAC[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)c1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C17H16ClN3O4/c1-2-19-17(24)21-15(22)14(11-6-4-3-5-7-11)25-16(23)12-8-9-13(18)20-10-12/h3-10,14H,2H2,1H3,(H2,19,21,22,24)/t14-/m1/s1
InChIKeyWERTXVVBRMGQJB-CQSZACIVSA-N
MW361.79 g/mol
LogP2.48
Rot. Bonds5

About [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017831) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017831
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)c1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C17H16ClN3O4/c1-2-19-17(24)21-15(22)14(11-6-4-3-5-7-11)25-16(23)12-8-9-13(18)20-10-12/h3-10,14H,2H2,1H3,(H2,19,21,22,24)/t14-/m1/s1
InChIKeyWERTXVVBRMGQJB-CQSZACIVSA-N
XLogP2.48
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017829
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316693
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 2646722
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750970
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate (CID 8017831) is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate is CCNC(=O)NC(=O)[C@H](OC(=O)c1ccc(Cl)nc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is WERTXVVBRMGQJB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-2-19-17(24)21-15(22)14(11-6-4-3-5-7-11)25-16(23)12-8-9-13(18)20-10-12/h3-10,14H,2H2,1H3,(H2,19,21,22,24)/t14-/m1/s1.
What are the key properties of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 361.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).