[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C16H14ClN3O4 — CID 8017632

IUPAC[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H14ClN3O4/c1-9(24-16(23)11-4-7-13(17)19-8-11)15(22)20-12-5-2-10(3-6-12)14(18)21/h2-9H,1H3,(H2,18,21)(H,20,22)/t9-/m1/s1
InChIKeyJODZFZPIRNMDPV-SECBINFHSA-N
MW347.76 g/mol
LogP2.02
Rot. Bonds5

About [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 8017632) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID8017632
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H14ClN3O4/c1-9(24-16(23)11-4-7-13(17)19-8-11)15(22)20-12-5-2-10(3-6-12)14(18)21/h2-9H,1H3,(H2,18,21)(H,20,22)/t9-/m1/s1
InChIKeyJODZFZPIRNMDPV-SECBINFHSA-N
XLogP2.02
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.02
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

[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2651649
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 95323379
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210477
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 8017632) is [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is C[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is JODZFZPIRNMDPV-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-9(24-16(23)11-4-7-13(17)19-8-11)15(22)20-12-5-2-10(3-6-12)14(18)21/h2-9H,1H3,(H2,18,21)(H,20,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).