1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid

C14H15ClN2O2 — CID 55178724

IUPAC1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C14H15ClN2O2/c1-14(13(18)19)4-6-17(7-5-14)12-3-2-11(15)8-10(12)9-16/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyQZCCRRUGFGJEHA-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.90
Rot. Bonds2

About 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid

1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 55178724) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID55178724
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C14H15ClN2O2/c1-14(13(18)19)4-6-17(7-5-14)12-3-2-11(15)8-10(12)9-16/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyQZCCRRUGFGJEHA-UHFFFAOYSA-N
XLogP2.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid (CID 55178724) is 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is QZCCRRUGFGJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(13(18)19)4-6-17(7-5-14)12-3-2-11(15)8-10(12)9-16/h2-3,8H,4-7H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid?
1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 55178724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).