2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid

C15H13BrN2O3 — CID 81357236

IUPAC2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ncccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-9(10-4-6-11(16)7-5-10)18-14(19)13-12(15(20)21)3-2-8-17-13/h2-9H,1H3,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyMJFQONQJCOZBRK-VIFPVBQESA-N
MW349.18 g/mol
LogP3.03
Rot. Bonds4

About 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid

2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 81357236) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID81357236
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ncccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-9(10-4-6-11(16)7-5-10)18-14(19)13-12(15(20)21)3-2-8-17-13/h2-9H,1H3,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyMJFQONQJCOZBRK-VIFPVBQESA-N
XLogP3.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-phenylethyl]carbamoyl]pyridine-3-carboxylic acid
CID 63866897
2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]benzoic acid
CID 81356390
N-[1-(4-bromophenyl)ethyl]quinoline-8-carboxamide
CID 134028939
2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 114414791
2-(1-hydroxypropan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63614422
2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 63615241
2-(5-methylhexan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63614412
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 55249525
2-(2-methylpentan-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 55247596
2-[4-(dimethylamino)butan-2-ylcarbamoyl]pyridine-3-carboxylic acid
CID 63615434
methyl 2-[1-(4-bromophenyl)ethylamino]pyridine-3-carboxylate
CID 60722191
N-[1-(4-bromophenyl)ethyl]-2-iodobenzamide
CID 42906427

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid (CID 81357236) is 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid is C[C@H](NC(=O)c1ncccc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is MJFQONQJCOZBRK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9(10-4-6-11(16)7-5-10)18-14(19)13-12(15(20)21)3-2-8-17-13/h2-9H,1H3,(H,18,19)(H,20,21)/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid?
2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 349.18 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 81357236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).