(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C14H15Cl2NO3S — CID 120952825

IUPAC(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCSc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NO3S/c1-7-5-17(6-9(7)14(19)20)13(18)8-3-12(21-2)11(16)4-10(8)15/h3-4,7,9H,5-6H2,1-2H3,(H,19,20)/t7-,9-/m1/s1
InChIKeyHVETYRNTBPZZAD-VXNVDRBHSA-N
MW348.25 g/mol
LogP3.51
Rot. Bonds3

About (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952825) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952825
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCSc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NO3S/c1-7-5-17(6-9(7)14(19)20)13(18)8-3-12(21-2)11(16)4-10(8)15/h3-4,7,9H,5-6H2,1-2H3,(H,19,20)/t7-,9-/m1/s1
InChIKeyHVETYRNTBPZZAD-VXNVDRBHSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720312
(3S,4S)-1-(2,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085408
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
(2,4-dichloro-5-methylsulfanylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561393
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294
1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119415878
1-(3,6-dichloropyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720662
(3S,4S)-1-(2-chloro-4,5-dimethylbenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984109
1-(4-amino-3,5-dichlorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82832872
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119378938
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952825) is (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is CSc1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(Cl)cc1Cl.
What is the InChIKey of (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HVETYRNTBPZZAD-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-7-5-17(6-9(7)14(19)20)13(18)8-3-12(21-2)11(16)4-10(8)15/h3-4,7,9H,5-6H2,1-2H3,(H,19,20)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 348.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,4-dichloro-5-methylsulfanylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).