methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate

C15H11BrCl2N2O3 — CID 52537516

IUPACmethyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrCl2N2O3/c1-23-15(22)12(8-2-4-9(16)5-3-8)20-14(21)13-10(17)6-7-11(18)19-13/h2-7,12H,1H3,(H,20,21)/t12-/m0/s1
InChIKeyWSNMDAJMHFQURN-LBPRGKRZSA-N
MW418.07 g/mol
LogP3.80
Rot. Bonds4

About methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate

methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate (PubChem CID 52537516) has the molecular formula C15H11BrCl2N2O3 and a molecular weight of 418.07 g/mol. Its IUPAC name is methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate
PubChem CID52537516
Molecular FormulaC15H11BrCl2N2O3
Molecular Weight418.07 g/mol
Exact Mass415.93
IUPAC Namemethyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrCl2N2O3/c1-23-15(22)12(8-2-4-9(16)5-3-8)20-14(21)13-10(17)6-7-11(18)19-13/h2-7,12H,1H3,(H,20,21)/t12-/m0/s1
InChIKeyWSNMDAJMHFQURN-LBPRGKRZSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 53.80
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

N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-3,6-dichloropyridine-2-carboxamide
CID 71882048
3,6-dichloro-N-[(4-methoxyphenyl)-phenylmethyl]pyridine-2-carboxamide
CID 46523092
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
CID 166427854
methyl (2S)-2-(4-bromophenyl)-2-[[4-(difluoromethoxy)benzoyl]amino]acetate
CID 95154759
methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
CID 94814289
methyl 2-(4-bromophenyl)-2-(2-chloroanilino)acetate
CID 60991666
3,6-dichloropyridine-2-carbohydrazide
CID 45278328
(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 103622853
3,6-dichloro-N-(1-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 79249197
methyl 2-(4-bromophenyl)-2-(quinoline-5-carbonylamino)acetate
CID 60607922
methyl (2R)-2-(4-bromophenyl)-2-[(7-fluoro-2-methylquinoline-3-carbonyl)amino]acetate
CID 52538002

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate?
The IUPAC name of methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate (CID 52537516) is methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate is COC(=O)[C@@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate?
The InChIKey is WSNMDAJMHFQURN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O3/c1-23-15(22)12(8-2-4-9(16)5-3-8)20-14(21)13-10(17)6-7-11(18)19-13/h2-7,12H,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate?
methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate has a molecular weight of 418.07 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-bromophenyl)-2-[(3,6-dichloropyridine-2-carbonyl)amino]acetate is sourced from PubChem (CID 52537516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).