(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid

C13H17NO2 — CID 82392927

IUPAC(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2NCC[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C13H17NO2/c1-8-3-4-10(9(2)7-8)12-11(13(15)16)5-6-14-12/h3-4,7,11-12,14H,5-6H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyBNSZAPVKGQOISA-NWDGAFQWSA-N
MW219.28 g/mol
LogP2.04
Rot. Bonds2

About (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid

(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 82392927) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID82392927
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@H]2NCC[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C13H17NO2/c1-8-3-4-10(9(2)7-8)12-11(13(15)16)5-6-14-12/h3-4,7,11-12,14H,5-6H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyBNSZAPVKGQOISA-NWDGAFQWSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylphenyl)pyrrolidin-3-ol
CID 82403233
2-(2,4-dimethylphenyl)-4-methylcyclohexane-1-carboxylic acid
CID 81020459
2-(2,4-dimethylphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841163
2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021330
2-(3,5-dimethylphenyl)piperidine-3-carboxylic acid
CID 83918785
N-(2,4-dimethylphenyl)-2-methylpyrrolidine-3-carboxamide
CID 79383626
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 17389652
(2S,3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 7141550
3-(2,4-dimethylphenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66227874
3-amino-4-(2,4-dimethylphenyl)azetidin-2-one
CID 82403930
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 17389651
(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
CID 135353805

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid (CID 82392927) is (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc([C@H]2NCC[C@@H]2C(=O)O)c(C)c1.
What is the InChIKey of (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BNSZAPVKGQOISA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-3-4-10(9(2)7-8)12-11(13(15)16)5-6-14-12/h3-4,7,11-12,14H,5-6H2,1-2H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid?
(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82392927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).