4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid

C17H25NO2 — CID 124607930

IUPAC4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
SMILESCc1cccc([C@@H]2CCCCN2CCCC(=O)O)c1C
InChIInChI=1S/C17H25NO2/c1-13-7-5-8-15(14(13)2)16-9-3-4-11-18(16)12-6-10-17(19)20/h5,7-8,16H,3-4,6,9-12H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyYRVJDCDMRHCFMQ-INIZCTEOSA-N
MW275.39 g/mol
LogP3.70
Rot. Bonds5

About 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid

4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid (PubChem CID 124607930) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
PubChem CID124607930
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
SMILESCc1cccc([C@@H]2CCCCN2CCCC(=O)O)c1C
InChIInChI=1S/C17H25NO2/c1-13-7-5-8-15(14(13)2)16-9-3-4-11-18(16)12-6-10-17(19)20/h5,7-8,16H,3-4,6,9-12H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyYRVJDCDMRHCFMQ-INIZCTEOSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931
4-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]butanoic acid
CID 124564407
3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981915
4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119336667
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
4-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119135128
1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 96568595
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one
CID 126781585
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
3-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propanoic acid
CID 125146594

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid (CID 124607930) is 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid is Cc1cccc([C@@H]2CCCCN2CCCC(=O)O)c1C.
What is the InChIKey of 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid?
The InChIKey is YRVJDCDMRHCFMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-5-8-15(14(13)2)16-9-3-4-11-18(16)12-6-10-17(19)20/h5,7-8,16H,3-4,6,9-12H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid?
4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 124607930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).