1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide

C13H15BrN2O2 — CID 79458993

IUPAC1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCC2C(N)=O)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-8-4-5-9(7-10(8)14)13(18)16-6-2-3-11(16)12(15)17/h4-5,7,11H,2-3,6H2,1H3,(H2,15,17)
InChIKeyRTIXONPRKKGLJZ-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.85
Rot. Bonds2

About 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide

1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 79458993) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID79458993
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCC2C(N)=O)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-8-4-5-9(7-10(8)14)13(18)16-6-2-3-11(16)12(15)17/h4-5,7,11H,2-3,6H2,1H3,(H2,15,17)
InChIKeyRTIXONPRKKGLJZ-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
1-(4-hydroxybenzoyl)pyrrolidine-2-carboxamide
CID 43212216
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(4-fluoro-3-sulfanylbenzoyl)pyrrolidine-2-carboxamide
CID 107021942
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
CID 81471858
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
1-(4-acetamidobenzoyl)pyrrolidine-2-carboxamide
CID 110473581
1-(1H-indole-5-carbonyl)pyrrolidine-2-carboxamide
CID 63723246

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide (CID 79458993) is 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CCCC2C(N)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is RTIXONPRKKGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-4-5-9(7-10(8)14)13(18)16-6-2-3-11(16)12(15)17/h4-5,7,11H,2-3,6H2,1H3,(H2,15,17).
What are the key properties of 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide?
1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 311.18 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 79458993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).