methyl 1-(4-cyanophenyl)piperidine-3-carboxylate

C14H16N2O2 — CID 78920280

IUPACmethyl 1-(4-cyanophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H16N2O2/c1-18-14(17)12-3-2-8-16(10-12)13-6-4-11(9-15)5-7-13/h4-7,12H,2-3,8,10H2,1H3
InChIKeyHQAIPBFTBZWMHA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.95
Rot. Bonds2

About methyl 1-(4-cyanophenyl)piperidine-3-carboxylate

methyl 1-(4-cyanophenyl)piperidine-3-carboxylate (PubChem CID 78920280) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 1-(4-cyanophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyanophenyl)piperidine-3-carboxylate
PubChem CID78920280
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 1-(4-cyanophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H16N2O2/c1-18-14(17)12-3-2-8-16(10-12)13-6-4-11(9-15)5-7-13/h4-7,12H,2-3,8,10H2,1H3
InChIKeyHQAIPBFTBZWMHA-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
1-(4-cyanophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133278220
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl 1-(2,6-dimethyl-4-pyridinyl)piperidine-3-carboxylate
CID 114272253
4-[(3R)-3-aminopiperidin-1-yl]benzonitrile;hydrochloride
CID 166607137
3-(4-cyanophenyl)-N-[4-[(3S)-3-methoxypiperidin-1-yl]phenyl]propanamide
CID 97427806

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyanophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4-cyanophenyl)piperidine-3-carboxylate (CID 78920280) is methyl 1-(4-cyanophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-cyanophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-cyanophenyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2ccc(C#N)cc2)C1.
What is the InChIKey of methyl 1-(4-cyanophenyl)piperidine-3-carboxylate?
The InChIKey is HQAIPBFTBZWMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-14(17)12-3-2-8-16(10-12)13-6-4-11(9-15)5-7-13/h4-7,12H,2-3,8,10H2,1H3.
What are the key properties of methyl 1-(4-cyanophenyl)piperidine-3-carboxylate?
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyanophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 78920280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).