2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid

C14H16BrN3O4 — CID 123734183

IUPAC2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)cc1)NC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C14H16BrN3O4/c15-10-5-3-9(4-6-10)8-16-13(20)17-12(19)11-2-1-7-18(11)14(21)22/h3-6,11H,1-2,7-8H2,(H,21,22)(H2,16,17,19,20)
InChIKeyBYKSXMIGGZTCGZ-UHFFFAOYSA-N
MW370.20 g/mol
LogP1.92
Rot. Bonds3

About 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid

2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 123734183) has the molecular formula C14H16BrN3O4 and a molecular weight of 370.20 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID123734183
Molecular FormulaC14H16BrN3O4
Molecular Weight370.20 g/mol
Exact Mass369.03
IUPAC Name2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCc1ccc(Br)cc1)NC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C14H16BrN3O4/c15-10-5-3-9(4-6-10)8-16-13(20)17-12(19)11-2-1-7-18(11)14(21)22/h3-6,11H,1-2,7-8H2,(H,21,22)(H2,16,17,19,20)
InChIKeyBYKSXMIGGZTCGZ-UHFFFAOYSA-N
XLogP1.92
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139
2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid
CID 172788960
2-[[4-[(4-chlorophenyl)methylamino]-4-oxobutyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 67811566
2-[[(1R,2R)-2-(4-bromophenyl)-1-carbamoylcyclopropyl]carbamoyl]piperidine-1-carboxylic acid
CID 67269077
N-[(4-bromophenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 108899463
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
2-[[3-[4-[(cyclopropanecarbonylamino)methyl]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519304
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468512
2-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 54289954

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 123734183) is 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(NCc1ccc(Br)cc1)NC(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BYKSXMIGGZTCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4/c15-10-5-3-9(4-6-10)8-16-13(20)17-12(19)11-2-1-7-18(11)14(21)22/h3-6,11H,1-2,7-8H2,(H,21,22)(H2,16,17,19,20).
What are the key properties of 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid?
2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 370.20 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123734183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).