[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

C16H14BrClN2O4 — CID 8876112

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1Br
InChIInChI=1S/C16H14BrClN2O4/c1-9(15(21)20-14-6-4-11(18)8-19-14)24-16(22)10-3-5-13(23-2)12(17)7-10/h3-9H,1-2H3,(H,19,20,21)/t9-/m1/s1
InChIKeyBNOOBUOZFUMTBS-SECBINFHSA-N
MW413.66 g/mol
LogP3.69
Rot. Bonds5

About [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (PubChem CID 8876112) has the molecular formula C16H14BrClN2O4 and a molecular weight of 413.66 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
PubChem CID8876112
Molecular FormulaC16H14BrClN2O4
Molecular Weight413.66 g/mol
Exact Mass411.98
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1Br
InChIInChI=1S/C16H14BrClN2O4/c1-9(15(21)20-14-6-4-11(18)8-19-14)24-16(22)10-3-5-13(23-2)12(17)7-10/h3-9H,1-2H3,(H,19,20,21)/t9-/m1/s1
InChIKeyBNOOBUOZFUMTBS-SECBINFHSA-N
XLogP3.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572190
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703108
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790141
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067150
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010460
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534958
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504426
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387991
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (CID 8876112) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1Br.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The InChIKey is BNOOBUOZFUMTBS-SECBINFHSA-N. The full InChI is InChI=1S/C16H14BrClN2O4/c1-9(15(21)20-14-6-4-11(18)8-19-14)24-16(22)10-3-5-13(23-2)12(17)7-10/h3-9H,1-2H3,(H,19,20,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate has a molecular weight of 413.66 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 8876112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).