(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide

C15H19ClN2O2 — CID 128984109

IUPAC(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide
SMILESCc1cc(Cl)c(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)cc1C
InChIInChI=1S/C15H19ClN2O2/c1-8-4-11(13(16)5-9(8)2)15(20)18-6-10(3)12(7-18)14(17)19/h4-5,10,12H,6-7H2,1-3H3,(H2,17,19)/t10-,12-/m1/s1
InChIKeyIKZAAJXBBYOMPK-ZYHUDNBSSA-N
MW294.78 g/mol
LogP2.15
Rot. Bonds2

About (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 128984109) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID128984109
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide
SMILESCc1cc(Cl)c(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)cc1C
InChIInChI=1S/C15H19ClN2O2/c1-8-4-11(13(16)5-9(8)2)15(20)18-6-10(3)12(7-18)14(17)19/h4-5,10,12H,6-7H2,1-3H3,(H2,17,19)/t10-,12-/m1/s1
InChIKeyIKZAAJXBBYOMPK-ZYHUDNBSSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952825
1-(3,6-dichloropyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720662
1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(2-chloro-4,5-dimethylphenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 110027448
(2-chloro-4,5-dimethylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110028121
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108
(3S,4S)-4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 128984202
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide (CID 128984109) is (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide is Cc1cc(Cl)c(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)cc1C.
What is the InChIKey of (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is IKZAAJXBBYOMPK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-8-4-11(13(16)5-9(8)2)15(20)18-6-10(3)12(7-18)14(17)19/h4-5,10,12H,6-7H2,1-3H3,(H2,17,19)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 294.78 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).