[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C16H14BrClN2O3 — CID 7867413

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccnc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrClN2O3/c1-10(11-4-6-12(17)7-5-11)20-14(21)9-23-16(22)13-3-2-8-19-15(13)18/h2-8,10H,9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyUPCMNQBSYMSTRL-JTQLQIEISA-N
MW397.66 g/mol
LogP3.53
Rot. Bonds5

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 7867413) has the molecular formula C16H14BrClN2O3 and a molecular weight of 397.66 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID7867413
Molecular FormulaC16H14BrClN2O3
Molecular Weight397.66 g/mol
Exact Mass395.99
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccnc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrClN2O3/c1-10(11-4-6-12(17)7-5-11)20-14(21)9-23-16(22)13-3-2-8-19-15(13)18/h2-8,10H,9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyUPCMNQBSYMSTRL-JTQLQIEISA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013840
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 7867520
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8969695
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844
[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2467619
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607448

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 7867413) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is C[C@H](NC(=O)COC(=O)c1cccnc1Cl)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is UPCMNQBSYMSTRL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrClN2O3/c1-10(11-4-6-12(17)7-5-11)20-14(21)9-23-16(22)13-3-2-8-19-15(13)18/h2-8,10H,9H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 397.66 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 7867413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).