1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C12H12BrClN2O3 — CID 122080164

IUPAC1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(Cl)cc(Br)c2)C1
InChIInChI=1S/C12H12BrClN2O3/c13-8-3-9(14)5-10(4-8)15-12(19)16-2-1-7(6-16)11(17)18/h3-5,7H,1-2,6H2,(H,15,19)(H,17,18)
InChIKeyJZKGHAXEGWMOJQ-UHFFFAOYSA-N
MW347.60 g/mol
LogP3.04
Rot. Bonds2

About 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122080164) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122080164
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(Cl)cc(Br)c2)C1
InChIInChI=1S/C12H12BrClN2O3/c13-8-3-9(14)5-10(4-8)15-12(19)16-2-1-7(6-16)11(17)18/h3-5,7H,1-2,6H2,(H,15,19)(H,17,18)
InChIKeyJZKGHAXEGWMOJQ-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3,5-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125485
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
(3S)-3-amino-N-(3,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 107654257
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
N-(3,5-dichlorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 113223015
1-[(3-bromo-5-methoxyphenyl)carbamoyl]azetidine-3-carboxylic acid
CID 82859262
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122080164) is 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cc(Cl)cc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JZKGHAXEGWMOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c13-8-3-9(14)5-10(4-8)15-12(19)16-2-1-7(6-16)11(17)18/h3-5,7H,1-2,6H2,(H,15,19)(H,17,18).
What are the key properties of 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 347.60 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122080164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).