1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide

C18H16BrN3O2 — CID 71809846

IUPAC1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1Br)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C18H16BrN3O2/c19-12-6-1-2-7-13(12)20-17(23)15-9-5-11-22(15)18-21-14-8-3-4-10-16(14)24-18/h1-4,6-8,10,15H,5,9,11H2,(H,20,23)
InChIKeyJTBWUMYMNQIANT-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.20
Rot. Bonds3

About 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide

1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide (PubChem CID 71809846) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
PubChem CID71809846
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1Br)C1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C18H16BrN3O2/c19-12-6-1-2-7-13(12)20-17(23)15-9-5-11-22(15)18-21-14-8-3-4-10-16(14)24-18/h1-4,6-8,10,15H,5,9,11H2,(H,20,23)
InChIKeyJTBWUMYMNQIANT-UHFFFAOYSA-N
XLogP4.20
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 126850569
1-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 133307057
(2R)-N-(4-acetylphenyl)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxamide
CID 97427914
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
(2S)-1-(1,3-benzoxazol-2-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 124759150
1-(1,3-benzoxazol-2-yl)-N-[3-(methanesulfonamido)phenyl]pyrrolidine-2-carboxamide
CID 126850565
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
diethyl 2-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propanedioate
CID 99903586
[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364
tert-butyl N-[3-[[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]amino]propyl]carbamate
CID 126850572
(2S)-1-(1,3-benzoxazol-2-yl)-N-[(1R)-1-phenyl-2-(triazol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 124878584

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide (CID 71809846) is 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccccc1Br)C1CCCN1c1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide?
The InChIKey is JTBWUMYMNQIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c19-12-6-1-2-7-13(12)20-17(23)15-9-5-11-22(15)18-21-14-8-3-4-10-16(14)24-18/h1-4,6-8,10,15H,5,9,11H2,(H,20,23).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide has a molecular weight of 386.25 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-(2-bromophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71809846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).