ethyl N-(5-cyanopentan-2-yl)carbamate

C9H16N2O2 — CID 45120210

IUPACethyl N-(5-cyanopentan-2-yl)carbamate
SMILESCCOC(=O)NC(C)CCCC#N
InChIInChI=1S/C9H16N2O2/c1-3-13-9(12)11-8(2)6-4-5-7-10/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyKSOQFOALFOQIKY-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.81
Rot. Bonds5

About ethyl N-(5-cyanopentan-2-yl)carbamate

ethyl N-(5-cyanopentan-2-yl)carbamate (PubChem CID 45120210) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl N-(5-cyanopentan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(5-cyanopentan-2-yl)carbamate
PubChem CID45120210
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl N-(5-cyanopentan-2-yl)carbamate
SMILESCCOC(=O)NC(C)CCCC#N
InChIInChI=1S/C9H16N2O2/c1-3-13-9(12)11-8(2)6-4-5-7-10/h8H,3-6H2,1-2H3,(H,11,12)
InChIKeyKSOQFOALFOQIKY-UHFFFAOYSA-N
XLogP1.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.81
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

ethyl N-(6-methylheptan-2-yl)carbamate
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5-(ethoxycarbonylamino)hexanoic acid
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ethyl N-(1-bromopropan-2-yl)carbamate
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ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
ethyl 8-cyano-2-sulfanyloctanoate
CID 88808896
methyl (3R)-3-(ethoxycarbonylamino)butanoate
CID 102236477
[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
methyl N-(1-cyanooctan-4-yl)carbamate
CID 13319205
ethyl 6-cyano-4-methyl-3-oxohexanoate
CID 19902826
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-cyanopentan-2-yl)carbamate?
The IUPAC name of ethyl N-(5-cyanopentan-2-yl)carbamate (CID 45120210) is ethyl N-(5-cyanopentan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(5-cyanopentan-2-yl)carbamate?
The canonical SMILES for ethyl N-(5-cyanopentan-2-yl)carbamate is CCOC(=O)NC(C)CCCC#N.
What is the InChIKey of ethyl N-(5-cyanopentan-2-yl)carbamate?
The InChIKey is KSOQFOALFOQIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-13-9(12)11-8(2)6-4-5-7-10/h8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of ethyl N-(5-cyanopentan-2-yl)carbamate?
ethyl N-(5-cyanopentan-2-yl)carbamate has a molecular weight of 184.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-cyanopentan-2-yl)carbamate is sourced from PubChem (CID 45120210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).