2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid

C16H20N2O2 — CID 107160855

IUPAC2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
SMILESCC1(C#N)CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H20N2O2/c1-16(12-17)6-8-18(9-7-16)11-14-5-3-2-4-13(14)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKeyLJRDMORNVPXRFR-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid

2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid (PubChem CID 107160855) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
PubChem CID107160855
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
SMILESCC1(C#N)CCN(Cc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H20N2O2/c1-16(12-17)6-8-18(9-7-16)11-14-5-3-2-4-13(14)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)
InChIKeyLJRDMORNVPXRFR-UHFFFAOYSA-N
XLogP2.44
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
2-[2-[(4-cyano-4-methylsulfanylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462352
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
1-[(2,6-dichlorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103993942
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081807
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 104926863
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722
2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979989

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid (CID 107160855) is 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid is CC1(C#N)CCN(Cc2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is LJRDMORNVPXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(12-17)6-8-18(9-7-16)11-14-5-3-2-4-13(14)10-15(19)20/h2-5H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid?
2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 272.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 107160855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).