pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate

C17H31NO2 — CID 565333

IUPACpentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCCCCOC(=O)C12CCCCC1N2CCCCC
InChIInChI=1S/C17H31NO2/c1-3-5-9-13-18-15-11-7-8-12-17(15,18)16(19)20-14-10-6-4-2/h15H,3-14H2,1-2H3
InChIKeyHJGZOJAQZZWMNZ-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.91
Rot. Bonds9

About pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate

pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 565333) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namepentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID565333
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Namepentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCCCCOC(=O)C12CCCCC1N2CCCCC
InChIInChI=1S/C17H31NO2/c1-3-5-9-13-18-15-11-7-8-12-17(15,18)16(19)20-14-10-6-4-2/h15H,3-14H2,1-2H3
InChIKeyHJGZOJAQZZWMNZ-UHFFFAOYSA-N
XLogP3.91
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
CID 70446547
decyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
CID 70447481
hexyl 1-(4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 70446860
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277

Frequently Asked Questions

What is the IUPAC name of pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate (CID 565333) is pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate is CCCCCOC(=O)C12CCCCC1N2CCCCC.
What is the InChIKey of pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is HJGZOJAQZZWMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-5-9-13-18-15-11-7-8-12-17(15,18)16(19)20-14-10-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate?
pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 565333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).