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

C12H14ClNO2 — CID 96591785

IUPAC(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-8-11(12(15)16)6-7-14(8)10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyUWWORNIUCOEIDA-KCJUWKMLSA-N
MW239.70 g/mol
LogP2.64
Rot. Bonds2

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

(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 96591785) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID96591785
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-8-11(12(15)16)6-7-14(8)10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyUWWORNIUCOEIDA-KCJUWKMLSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022263
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022290
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-[2-(4-chloroanilino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372355
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid
CID 10824789
1-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376864
1-[(5-chloro-2-fluorophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 114867000
1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364519
1-(4-chlorophenyl)-2-methylpyrrolidine
CID 67847913
1-(2-carbamoylphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369504
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 7308003

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid (CID 96591785) is (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)CCN1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UWWORNIUCOEIDA-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-11(12(15)16)6-7-14(8)10-4-2-9(13)3-5-10/h2-5,8,11H,6-7H2,1H3,(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 96591785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).