(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide

C13H14BrClN2O2 — CID 128984101

IUPAC(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)C[C@H]1C(N)=O
InChIInChI=1S/C13H14BrClN2O2/c1-7-5-17(6-9(7)12(16)18)13(19)8-2-3-11(15)10(14)4-8/h2-4,7,9H,5-6H2,1H3,(H2,16,18)/t7-,9-/m1/s1
InChIKeyVZONNZXJBADABH-VXNVDRBHSA-N
MW345.62 g/mol
LogP2.30
Rot. Bonds2

About (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 128984101) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID128984101
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)C[C@H]1C(N)=O
InChIInChI=1S/C13H14BrClN2O2/c1-7-5-17(6-9(7)12(16)18)13(19)8-2-3-11(15)10(14)4-8/h2-4,7,9H,5-6H2,1H3,(H2,16,18)/t7-,9-/m1/s1
InChIKeyVZONNZXJBADABH-VXNVDRBHSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
CID 114024781
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(3S,4S)-1-(1H-indole-6-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 128983948
1-(4-formylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 155260403
(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128984209
(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984109
2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 107997929
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide (CID 128984101) is (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)c2ccc(Cl)c(Br)c2)C[C@H]1C(N)=O.
What is the InChIKey of (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is VZONNZXJBADABH-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-7-5-17(6-9(7)12(16)18)13(19)8-2-3-11(15)10(14)4-8/h2-4,7,9H,5-6H2,1H3,(H2,16,18)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 345.62 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).