methyl N-(1-cyanooctan-4-yl)carbamate

C11H20N2O2 — CID 13319205

IUPACmethyl N-(1-cyanooctan-4-yl)carbamate
SMILESCCCCC(CCCC#N)NC(=O)OC
InChIInChI=1S/C11H20N2O2/c1-3-4-7-10(8-5-6-9-12)13-11(14)15-2/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyIVYATGXPMQNTJB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.60
Rot. Bonds7

About methyl N-(1-cyanooctan-4-yl)carbamate

methyl N-(1-cyanooctan-4-yl)carbamate (PubChem CID 13319205) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl N-(1-cyanooctan-4-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-cyanooctan-4-yl)carbamate
PubChem CID13319205
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl N-(1-cyanooctan-4-yl)carbamate
SMILESCCCCC(CCCC#N)NC(=O)OC
InChIInChI=1S/C11H20N2O2/c1-3-4-7-10(8-5-6-9-12)13-11(14)15-2/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyIVYATGXPMQNTJB-UHFFFAOYSA-N
XLogP2.60
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-decan-5-ylcarbamate
CID 174754300
2-(nonan-5-ylamino)acetonitrile
CID 87744595
(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid
CID 59610342
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
ethyl N-(5-cyanopentan-2-yl)carbamate
CID 45120210
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
methyl N-(1-methoxypentan-2-yl)carbamate
CID 116656283
tert-butyl N-(3,3-dideuteriooctan-4-yl)carbamate
CID 175838428
tert-butyl N-[(1S)-1-cyanopentyl]carbamate
CID 22881859
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
CID 139906504
3-(octan-4-ylamino)propanenitrile
CID 107168012

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-cyanooctan-4-yl)carbamate?
The IUPAC name of methyl N-(1-cyanooctan-4-yl)carbamate (CID 13319205) is methyl N-(1-cyanooctan-4-yl)carbamate.
What is the SMILES notation for methyl N-(1-cyanooctan-4-yl)carbamate?
The canonical SMILES for methyl N-(1-cyanooctan-4-yl)carbamate is CCCCC(CCCC#N)NC(=O)OC.
What is the InChIKey of methyl N-(1-cyanooctan-4-yl)carbamate?
The InChIKey is IVYATGXPMQNTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-3-4-7-10(8-5-6-9-12)13-11(14)15-2/h10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of methyl N-(1-cyanooctan-4-yl)carbamate?
methyl N-(1-cyanooctan-4-yl)carbamate has a molecular weight of 212.29 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-cyanooctan-4-yl)carbamate is sourced from PubChem (CID 13319205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).