4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid

C15H21NO2 — CID 124564407

IUPAC4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCc1ccccc1[C@@H]1CCCN1CCCC(=O)O
InChIInChI=1S/C15H21NO2/c1-12-6-2-3-7-13(12)14-8-4-10-16(14)11-5-9-15(17)18/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyRWANTCOMYFULSG-AWEZNQCLSA-N
MW247.34 g/mol
LogP3.00
Rot. Bonds5

About 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid

4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 124564407) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
PubChem CID124564407
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCc1ccccc1[C@@H]1CCCN1CCCC(=O)O
InChIInChI=1S/C15H21NO2/c1-12-6-2-3-7-13(12)14-8-4-10-16(14)11-5-9-15(17)18/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyRWANTCOMYFULSG-AWEZNQCLSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607930
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594
4-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587942
4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587941
4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119135164
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pentanoic acid
CID 129398261
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
(2S)-2-(2-methylphenyl)-N-phenylpyrrolidine-1-carboxamide
CID 51856075
4-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119135128
3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981915
4-[(2S,3R)-3-benzyl-2-methylpyrrolidin-1-yl]butanoic acid
CID 125130829

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid (CID 124564407) is 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid is Cc1ccccc1[C@@H]1CCCN1CCCC(=O)O.
What is the InChIKey of 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is RWANTCOMYFULSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-6-2-3-7-13(12)14-8-4-10-16(14)11-5-9-15(17)18/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 124564407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).