1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid

C16H20N2O2 — CID 114430650

IUPAC1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2ccccc2C#N)C(C(=O)O)C1
InChIInChI=1S/C16H20N2O2/c1-2-12-7-8-18(15(9-12)16(19)20)11-14-6-4-3-5-13(14)10-17/h3-6,12,15H,2,7-9,11H2,1H3,(H,19,20)
InChIKeySGDIBLFAMWFNRG-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.63
Rot. Bonds4

About 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid

1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114430650) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
PubChem CID114430650
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2ccccc2C#N)C(C(=O)O)C1
InChIInChI=1S/C16H20N2O2/c1-2-12-7-8-18(15(9-12)16(19)20)11-14-6-4-3-5-13(14)10-17/h3-6,12,15H,2,7-9,11H2,1H3,(H,19,20)
InChIKeySGDIBLFAMWFNRG-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
1-(1-benzothiophen-3-ylmethyl)-4-ethylpiperidine-2-carboxylic acid
CID 114431593
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114851059
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 114431017
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849
4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574
4-[(2-cyanophenyl)methyl]morpholine-3-carboxamide
CID 83092917
1-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427570

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid (CID 114430650) is 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(Cc2ccccc2C#N)C(C(=O)O)C1.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is SGDIBLFAMWFNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-12-7-8-18(15(9-12)16(19)20)11-14-6-4-3-5-13(14)10-17/h3-6,12,15H,2,7-9,11H2,1H3,(H,19,20).
What are the key properties of 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid?
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114430650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).