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

C16H23NO2 — CID 124587941

IUPAC4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCc1ccccc1[C@@H]1C[C@H](C)N(CCCC(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-12-6-3-4-7-15(12)14-10-13(2)17(11-14)9-5-8-16(18)19/h3-4,6-7,13-14H,5,8-11H2,1-2H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyVANHTFJPWGVERT-UONOGXRCSA-N
MW261.37 g/mol
LogP3.04
Rot. Bonds5

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

4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 124587941) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
PubChem CID124587941
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
SMILESCc1ccccc1[C@@H]1C[C@H](C)N(CCCC(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-12-6-3-4-7-15(12)14-10-13(2)17(11-14)9-5-8-16(18)19/h3-4,6-7,13-14H,5,8-11H2,1-2H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyVANHTFJPWGVERT-UONOGXRCSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124587942
(1R)-3-[(2R,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 124735982
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407
N-[2-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethyl]methanesulfonamide
CID 95632847
2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 146109040
4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid
CID 124607869
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 119331230
(2R)-2-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124829667
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
2-(4-aminophenyl)-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124595059

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid (CID 124587941) is 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid is Cc1ccccc1[C@@H]1C[C@H](C)N(CCCC(=O)O)C1.
What is the InChIKey of 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is VANHTFJPWGVERT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-6-3-4-7-15(12)14-10-13(2)17(11-14)9-5-8-16(18)19/h3-4,6-7,13-14H,5,8-11H2,1-2H3,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid?
4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 124587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).