benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate

C15H19NO2 — CID 141040263

IUPACbenzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2CC2C1
InChIInChI=1S/C15H19NO2/c17-15(18-11-12-5-2-1-3-6-12)16-8-4-7-13-9-14(13)10-16/h1-3,5-6,13-14H,4,7-11H2
InChIKeyPWJYMALPEWUUCF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.06
Rot. Bonds2

About benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate

benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate (PubChem CID 141040263) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
PubChem CID141040263
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namebenzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC2CC2C1
InChIInChI=1S/C15H19NO2/c17-15(18-11-12-5-2-1-3-6-12)16-8-4-7-13-9-14(13)10-16/h1-3,5-6,13-14H,4,7-11H2
InChIKeyPWJYMALPEWUUCF-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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benzyl 3-methylpiperidine-1-carboxylate;ethane
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benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
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CID 110678504

Frequently Asked Questions

What is the IUPAC name of benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate?
The IUPAC name of benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate (CID 141040263) is benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate.
What is the SMILES notation for benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate?
The canonical SMILES for benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate is O=C(OCc1ccccc1)N1CCCC2CC2C1.
What is the InChIKey of benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate?
The InChIKey is PWJYMALPEWUUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c17-15(18-11-12-5-2-1-3-6-12)16-8-4-7-13-9-14(13)10-16/h1-3,5-6,13-14H,4,7-11H2.
What are the key properties of benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate?
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate is sourced from PubChem (CID 141040263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).