1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide

C13H14BrFN2O2 — CID 114082008

IUPAC1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H14BrFN2O2/c1-13(12(16)19)4-5-17(7-13)11(18)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H2,16,19)
InChIKeyUVTNEMDBEFGNJO-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.93
Rot. Bonds2

About 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide

1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 114082008) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID114082008
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H14BrFN2O2/c1-13(12(16)19)4-5-17(7-13)11(18)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H2,16,19)
InChIKeyUVTNEMDBEFGNJO-UHFFFAOYSA-N
XLogP1.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760
1-(5-bromo-2-ethylbenzoyl)-3-methylazetidine-3-carboxamide
CID 138023872
1-(2-iodobenzoyl)-3-methylpyrrolidine-3-carboxamide
CID 114082011
1-(2-bromopyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 114081850
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide (CID 114082008) is 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(N)=O)CCN(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is UVTNEMDBEFGNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-13(12(16)19)4-5-17(7-13)11(18)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3,(H2,16,19).
What are the key properties of 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide?
1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 329.17 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 114082008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).