methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate

C16H20N2O3 — CID 79037643

IUPACmethyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CCOc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)14-3-2-8-18(12-14)9-10-21-15-6-4-13(11-17)5-7-15/h4-7,14H,2-3,8-10,12H2,1H3/t14-/m0/s1
InChIKeyLCCJOKWELGLWQM-AWEZNQCLSA-N
MW288.35 g/mol
LogP1.82
Rot. Bonds5

About methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate

methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate (PubChem CID 79037643) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
PubChem CID79037643
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(CCOc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O3/c1-20-16(19)14-3-2-8-18(12-14)9-10-21-15-6-4-13(11-17)5-7-15/h4-7,14H,2-3,8-10,12H2,1H3/t14-/m0/s1
InChIKeyLCCJOKWELGLWQM-AWEZNQCLSA-N
XLogP1.82
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxamide
CID 43213972
(3S)-1-[2-(4-cyanophenoxy)ethyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 95604416
1-[2-(4-cyanophenoxy)ethyl]-N-phenylpiperidine-3-carboxamide
CID 42926355
[1-[2-(4-cyanophenoxy)ethyl]piperidin-3-yl] carbamate
CID 70421145
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate (CID 79037643) is methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(CCOc2ccc(C#N)cc2)C1.
What is the InChIKey of methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate?
The InChIKey is LCCJOKWELGLWQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-20-16(19)14-3-2-8-18(12-14)9-10-21-15-6-4-13(11-17)5-7-15/h4-7,14H,2-3,8-10,12H2,1H3/t14-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 79037643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).