3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid

C12H13BrN2O3 — CID 126697825

IUPAC3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(Br)c1)C1CCN(C(=O)O)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-2-1-3-10(6-9)14-11(16)8-4-5-15(7-8)12(17)18/h1-3,6,8H,4-5,7H2,(H,14,16)(H,17,18)
InChIKeyCESHADGTMMCGCZ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.39
Rot. Bonds2

About 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid

3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126697825) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126697825
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc(Br)c1)C1CCN(C(=O)O)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-2-1-3-10(6-9)14-11(16)8-4-5-15(7-8)12(17)18/h1-3,6,8H,4-5,7H2,(H,14,16)(H,17,18)
InChIKeyCESHADGTMMCGCZ-UHFFFAOYSA-N
XLogP2.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31693337
N-(3-bromophenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224314
N-(3-bromophenyl)-1-propanoylpiperidine-3-carboxamide
CID 47255103
(3R)-N-(3-bromophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447080
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
3-amino-N-(3-bromophenyl)pyrrolidine-1-carboxamide
CID 164946130
2-(azepane-1-carbonyl)-N-(3-bromophenyl)cyclopropane-1-carboxamide
CID 109140751
N-(3-bromophenyl)-1-[(4-bromophenyl)methyl]piperidine-3-carboxamide
CID 43919496
N-(3-bromophenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 35436954
3-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119219598
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 1116191

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 126697825) is 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1cccc(Br)c1)C1CCN(C(=O)O)C1.
What is the InChIKey of 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CESHADGTMMCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-2-1-3-10(6-9)14-11(16)8-4-5-15(7-8)12(17)18/h1-3,6,8H,4-5,7H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126697825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).