(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid

C12H13Cl2NO2 — CID 124675449

IUPAC(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)O)C1
InChIInChI=1S/C12H13Cl2NO2/c1-15-5-9(10(6-15)12(16)17)8-3-2-7(13)4-11(8)14/h2-4,9-10H,5-6H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyYJEASCFQASAFMW-NXEZZACHSA-N
MW274.15 g/mol
LogP2.72
Rot. Bonds2

About (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid

(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 124675449) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID124675449
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)O)C1
InChIInChI=1S/C12H13Cl2NO2/c1-15-5-9(10(6-15)12(16)17)8-3-2-7(13)4-11(8)14/h2-4,9-10H,5-6H2,1H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyYJEASCFQASAFMW-NXEZZACHSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
CID 34364287
(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675442
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 10824789
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(2-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanone
CID 40542647
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
trans-(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 96658212

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 124675449) is (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid is CN1C[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YJEASCFQASAFMW-NXEZZACHSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-15-5-9(10(6-15)12(16)17)8-3-2-7(13)4-11(8)14/h2-4,9-10H,5-6H2,1H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 274.15 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124675449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).