3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid

C15H18N2O2 — CID 131906181

IUPAC3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1(C#N)CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H18N2O2/c1-15(10-16)6-3-7-17(11-15)9-12-4-2-5-13(8-12)14(18)19/h2,4-5,8H,3,6-7,9,11H2,1H3,(H,18,19)
InChIKeyCPIGEUGQDSCKLE-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.51
Rot. Bonds3

About 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid

3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 131906181) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
PubChem CID131906181
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1(C#N)CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H18N2O2/c1-15(10-16)6-3-7-17(11-15)9-12-4-2-5-13(8-12)14(18)19/h2,4-5,8H,3,6-7,9,11H2,1H3,(H,18,19)
InChIKeyCPIGEUGQDSCKLE-UHFFFAOYSA-N
XLogP2.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 132777552
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122033905
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid (CID 131906181) is 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid is CC1(C#N)CCCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is CPIGEUGQDSCKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(10-16)6-3-7-17(11-15)9-12-4-2-5-13(8-12)14(18)19/h2,4-5,8H,3,6-7,9,11H2,1H3,(H,18,19).
What are the key properties of 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid?
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 131906181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).