[(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate

C14H27NO2 — CID 59116235

IUPAC[(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1C[C@@H](C)C[C@@H](C)C1
InChIInChI=1S/C14H27NO2/c1-4-5-6-15-14(16)17-10-13-8-11(2)7-12(3)9-13/h11-13H,4-10H2,1-3H3,(H,15,16)/t11-,12+,13?
InChIKeyVLLAGQPRQHLWNU-FUNVUKJBSA-N
MW241.37 g/mol
LogP3.59
Rot. Bonds5

About [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate

[(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate (PubChem CID 59116235) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate.

Molecular Properties

Compound Name[(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate
PubChem CID59116235
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name[(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OCC1C[C@@H](C)C[C@@H](C)C1
InChIInChI=1S/C14H27NO2/c1-4-5-6-15-14(16)17-10-13-8-11(2)7-12(3)9-13/h11-13H,4-10H2,1-3H3,(H,15,16)/t11-,12+,13?
InChIKeyVLLAGQPRQHLWNU-FUNVUKJBSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate?
The IUPAC name of [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate (CID 59116235) is [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate.
What is the SMILES notation for [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate?
The canonical SMILES for [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate is CCCCNC(=O)OCC1C[C@@H](C)C[C@@H](C)C1.
What is the InChIKey of [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate?
The InChIKey is VLLAGQPRQHLWNU-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-5-6-15-14(16)17-10-13-8-11(2)7-12(3)9-13/h11-13H,4-10H2,1-3H3,(H,15,16)/t11-,12+,13?.
What are the key properties of [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate?
[(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate has a molecular weight of 241.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylcyclohexyl]methyl N-butylcarbamate is sourced from PubChem (CID 59116235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).