(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide

C13H14BrClN2O2 — CID 124849667

IUPAC(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CC[C@H](C(N)=O)C2)cc(Cl)c1Br
InChIInChI=1S/C13H14BrClN2O2/c1-7-4-9(5-10(15)11(7)14)13(19)17-3-2-8(6-17)12(16)18/h4-5,8H,2-3,6H2,1H3,(H2,16,18)/t8-/m0/s1
InChIKeyPEMRDLBBUGLVQC-QMMMGPOBSA-N
MW345.62 g/mol
LogP2.36
Rot. Bonds2

About (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide

(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 124849667) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID124849667
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CC[C@H](C(N)=O)C2)cc(Cl)c1Br
InChIInChI=1S/C13H14BrClN2O2/c1-7-4-9(5-10(15)11(7)14)13(19)17-3-2-8(6-17)12(16)18/h4-5,8H,2-3,6H2,1H3,(H2,16,18)/t8-/m0/s1
InChIKeyPEMRDLBBUGLVQC-QMMMGPOBSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-chloro-5-methylphenyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 124849818
1-(4-bromo-3-chlorobenzoyl)pyrrolidine-3-carboxamide
CID 113259113
1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081648
1-(4-amino-3,5-dichlorobenzoyl)piperidine-3-carboxamide
CID 82832980
1-(4-bromo-3-chlorobenzoyl)piperidine-3-carboxamide
CID 80961813
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxamide
CID 80948574
1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
(4-bromo-3,5-dichlorophenyl)-piperidin-1-ylmethanone
CID 50849504
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63030947
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide (CID 124849667) is (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide is Cc1cc(C(=O)N2CC[C@H](C(N)=O)C2)cc(Cl)c1Br.
What is the InChIKey of (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is PEMRDLBBUGLVQC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-7-4-9(5-10(15)11(7)14)13(19)17-3-2-8(6-17)12(16)18/h4-5,8H,2-3,6H2,1H3,(H2,16,18)/t8-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide?
(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 345.62 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124849667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).