(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid

C11H12BrNO3 — CID 105405245

IUPAC(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC=O)cc1Br
InChIInChI=1S/C11H12BrNO3/c1-7-2-3-8(4-9(7)12)10(13-6-14)5-11(15)16/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyBQPBDBAVOXYZLY-SNVBAGLBSA-N
MW286.13 g/mol
LogP2.02
Rot. Bonds5

About (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid

(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid (PubChem CID 105405245) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
PubChem CID105405245
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)NC=O)cc1Br
InChIInChI=1S/C11H12BrNO3/c1-7-2-3-8(4-9(7)12)10(13-6-14)5-11(15)16/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyBQPBDBAVOXYZLY-SNVBAGLBSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
(3R)-3-(3,4-dichlorophenyl)-3-formamidopropanoic acid
CID 78961882
(3R)-3-formamido-3-(2-methylquinolin-6-yl)propanoic acid
CID 105378957
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
(3R)-3-(4-bromo-5-methylthiophen-2-yl)-3-formamidopropanoic acid
CID 102841416
(3R)-3-(3,5-difluorophenyl)-3-formamidopropanoic acid
CID 106529006
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
(3R)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
CID 104866287
(3S)-3-formamido-3-(3-methylfuran-2-yl)propanoic acid
CID 104866286
(3R)-3-(3-bromofuran-2-yl)-3-formamidopropanoic acid
CID 106885916
3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
CID 165121477

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid?
The IUPAC name of (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid (CID 105405245) is (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid.
What is the SMILES notation for (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid?
The canonical SMILES for (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid is Cc1ccc([C@@H](CC(=O)O)NC=O)cc1Br.
What is the InChIKey of (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid?
The InChIKey is BQPBDBAVOXYZLY-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7-2-3-8(4-9(7)12)10(13-6-14)5-11(15)16/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid?
(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid has a molecular weight of 286.13 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid is sourced from PubChem (CID 105405245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).