[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate

C16H14ClN3O4 — CID 8017829

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C16H14ClN3O4/c1-18-16(23)20-14(21)13(10-5-3-2-4-6-10)24-15(22)11-7-8-12(17)19-9-11/h2-9,13H,1H3,(H2,18,20,21,23)/t13-/m0/s1
InChIKeyHCPLTYMMBQNZHP-ZDUSSCGKSA-N
MW347.76 g/mol
LogP2.09
Rot. Bonds4

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017829) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017829
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(Cl)nc1)c1ccccc1
InChIInChI=1S/C16H14ClN3O4/c1-18-16(23)20-14(21)13(10-5-3-2-4-6-10)24-15(22)11-7-8-12(17)19-9-11/h2-9,13H,1H3,(H2,18,20,21,23)/t13-/m0/s1
InChIKeyHCPLTYMMBQNZHP-ZDUSSCGKSA-N
XLogP2.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.09
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

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017831
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 2646722
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744502
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 46627394
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 46809191
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239182

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate (CID 8017829) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate is CNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(Cl)nc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is HCPLTYMMBQNZHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-18-16(23)20-14(21)13(10-5-3-2-4-6-10)24-15(22)11-7-8-12(17)19-9-11/h2-9,13H,1H3,(H2,18,20,21,23)/t13-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).