butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate

C12H20N2O3 — CID 118484486

IUPACbutyl N-[6-(cyanomethyl)oxan-3-yl]carbamate
SMILESCCCCOC(=O)NC1CCC(CC#N)OC1
InChIInChI=1S/C12H20N2O3/c1-2-3-8-16-12(15)14-10-4-5-11(6-7-13)17-9-10/h10-11H,2-6,8-9H2,1H3,(H,14,15)
InChIKeyWAPWFDLPLGPYQJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.97
Rot. Bonds5

About butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate

butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate (PubChem CID 118484486) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[6-(cyanomethyl)oxan-3-yl]carbamate
PubChem CID118484486
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namebutyl N-[6-(cyanomethyl)oxan-3-yl]carbamate
SMILESCCCCOC(=O)NC1CCC(CC#N)OC1
InChIInChI=1S/C12H20N2O3/c1-2-3-8-16-12(15)14-10-4-5-11(6-7-13)17-9-10/h10-11H,2-6,8-9H2,1H3,(H,14,15)
InChIKeyWAPWFDLPLGPYQJ-UHFFFAOYSA-N
XLogP1.97
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,6R)-6-(cyanomethyl)oxan-3-yl]carbamic acid
CID 118484501
butyl N-(2-hydroxy-1,3-dioxan-5-yl)carbamate
CID 144589052
butyl N-(4-formylcyclohexyl)carbamate
CID 87266632
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 7614508
butyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 108565971
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
[4-(propoxycarbonylamino)cyclohexyl]carbamic acid
CID 139823141
3-[(1R,3R)-3-(butoxycarbonylamino)cyclopentyl]propyl-ethoxy-oxophosphanium
CID 154439858
butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175850660

Frequently Asked Questions

What is the IUPAC name of butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate?
The IUPAC name of butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate (CID 118484486) is butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate.
What is the SMILES notation for butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate?
The canonical SMILES for butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate is CCCCOC(=O)NC1CCC(CC#N)OC1.
What is the InChIKey of butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate?
The InChIKey is WAPWFDLPLGPYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-3-8-16-12(15)14-10-4-5-11(6-7-13)17-9-10/h10-11H,2-6,8-9H2,1H3,(H,14,15).
What are the key properties of butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate?
butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate has a molecular weight of 240.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[6-(cyanomethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 118484486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).