oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate

C14H21NO3 — CID 60584395

IUPACoxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)OCC2CCCCO2)CCCCC1
InChIInChI=1S/C14H21NO3/c15-11-14(7-3-1-4-8-14)13(16)18-10-12-6-2-5-9-17-12/h12H,1-10H2
InChIKeyFOZKOAZAQNRQMK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.57
Rot. Bonds3

About oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate

oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate (PubChem CID 60584395) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
PubChem CID60584395
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameoxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)OCC2CCCCO2)CCCCC1
InChIInChI=1S/C14H21NO3/c15-11-14(7-3-1-4-8-14)13(16)18-10-12-6-2-5-9-17-12/h12H,1-10H2
InChIKeyFOZKOAZAQNRQMK-UHFFFAOYSA-N
XLogP2.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-2-ylmethyl 1-(aminomethyl)cycloheptane-1-carboxylate
CID 115444618
oxan-2-ylmethyl 2-(1-aminocyclopentyl)acetate
CID 64700220
oxan-2-ylmethyl 2-amino-2-cyclohexylacetate
CID 61277423
oxolan-2-ylmethyl 4-(aminomethyl)oxane-4-carboxylate
CID 113310259
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478
oxan-2-ylmethyl 2-amino-3-hydroxypropanoate
CID 61279858
1-[[(2S)-oxan-2-yl]methylamino]cyclohexane-1-carboxamide
CID 97222999
1-cyano-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 80598955
1-cyano-N-ethyl-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 80598016
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
The IUPAC name of oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate (CID 60584395) is oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
The canonical SMILES for oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate is N#CC1(C(=O)OCC2CCCCO2)CCCCC1.
What is the InChIKey of oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
The InChIKey is FOZKOAZAQNRQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c15-11-14(7-3-1-4-8-14)13(16)18-10-12-6-2-5-9-17-12/h12H,1-10H2.
What are the key properties of oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate?
oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 1-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 60584395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).