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

C14H15ClN2O2 — CID 104595788

IUPAC1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1c1ccc(Cl)cc1C#N
InChIInChI=1S/C14H15ClN2O2/c1-14(13(18)19)6-2-3-7-17(14)12-5-4-11(15)8-10(12)9-16/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyJSELHYGNSWDZCI-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.05
Rot. Bonds2

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

1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595788) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104595788
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1c1ccc(Cl)cc1C#N
InChIInChI=1S/C14H15ClN2O2/c1-14(13(18)19)6-2-3-7-17(14)12-5-4-11(15)8-10(12)9-16/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyJSELHYGNSWDZCI-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloroquinolin-4-yl)-2-methylpiperidine-2-carboxylic acid
CID 104595813
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
CID 64563921
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(3,5-difluoro-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595753
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115487309
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 155946894
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
1-(3-methoxy-2-nitrophenyl)-2-methylpiperidine-2-carboxylic acid
CID 104595757

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid (CID 104595788) is 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1c1ccc(Cl)cc1C#N.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is JSELHYGNSWDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(13(18)19)6-2-3-7-17(14)12-5-4-11(15)8-10(12)9-16/h4-5,8H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid?
1-(4-chloro-2-cyanophenyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 278.74 g/mol, XLogP of 3.05, 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)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).