benzyl 1-cyanopiperidine-4-carboxylate

C14H16N2O2 — CID 156541326

IUPACbenzyl 1-cyanopiperidine-4-carboxylate
SMILESN#CN1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H16N2O2/c15-11-16-8-6-13(7-9-16)14(17)18-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyGYYWBTUCRFNYEI-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.92
Rot. Bonds3

About benzyl 1-cyanopiperidine-4-carboxylate

benzyl 1-cyanopiperidine-4-carboxylate (PubChem CID 156541326) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is benzyl 1-cyanopiperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-cyanopiperidine-4-carboxylate
PubChem CID156541326
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namebenzyl 1-cyanopiperidine-4-carboxylate
SMILESN#CN1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H16N2O2/c15-11-16-8-6-13(7-9-16)14(17)18-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKeyGYYWBTUCRFNYEI-UHFFFAOYSA-N
XLogP1.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate
CID 163210413
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
benzyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 146597094
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 4-(piperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 66773233
benzyl 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate;hydrochloride
CID 175782213
benzyl 1-(2,4-dioxopiperidin-1-yl)piperidine-4-carboxylate
CID 121398826
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850

Frequently Asked Questions

What is the IUPAC name of benzyl 1-cyanopiperidine-4-carboxylate?
The IUPAC name of benzyl 1-cyanopiperidine-4-carboxylate (CID 156541326) is benzyl 1-cyanopiperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-cyanopiperidine-4-carboxylate?
The canonical SMILES for benzyl 1-cyanopiperidine-4-carboxylate is N#CN1CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-cyanopiperidine-4-carboxylate?
The InChIKey is GYYWBTUCRFNYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c15-11-16-8-6-13(7-9-16)14(17)18-10-12-4-2-1-3-5-12/h1-5,13H,6-10H2.
What are the key properties of benzyl 1-cyanopiperidine-4-carboxylate?
benzyl 1-cyanopiperidine-4-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-cyanopiperidine-4-carboxylate is sourced from PubChem (CID 156541326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).