2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid

C13H12BrN3O4 — CID 67221481

IUPAC2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1noc2ccc(Br)cc12)C1CCCN1C(=O)O
InChIInChI=1S/C13H12BrN3O4/c14-7-3-4-10-8(6-7)11(16-21-10)15-12(18)9-2-1-5-17(9)13(19)20/h3-4,6,9H,1-2,5H2,(H,19,20)(H,15,16,18)
InChIKeyDRSPIIWTENZVIZ-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.67
Rot. Bonds2

About 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid

2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 67221481) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID67221481
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1noc2ccc(Br)cc12)C1CCCN1C(=O)O
InChIInChI=1S/C13H12BrN3O4/c14-7-3-4-10-8(6-7)11(16-21-10)15-12(18)9-2-1-5-17(9)13(19)20/h3-4,6,9H,1-2,5H2,(H,19,20)(H,15,16,18)
InChIKeyDRSPIIWTENZVIZ-UHFFFAOYSA-N
XLogP2.67
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
CID 67220563
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67220646
1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 60553388
(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 70941882
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660
2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 123734183
(2R)-2-[(5-methyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 155225300
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
(2S)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935113
(2R)-1-(5-bromo-2-fluorobenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 51935112

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 67221481) is 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1noc2ccc(Br)cc12)C1CCCN1C(=O)O.
What is the InChIKey of 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DRSPIIWTENZVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-7-3-4-10-8(6-7)11(16-21-10)15-12(18)9-2-1-5-17(9)13(19)20/h3-4,6,9H,1-2,5H2,(H,19,20)(H,15,16,18).
What are the key properties of 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid?
2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 354.16 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67221481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).