benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate

C14H17NO3 — CID 89171157

IUPACbenzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H17NO3/c16-14(17-10-11-5-2-1-3-6-11)15-8-4-7-12-13(9-15)18-12/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m0/s1
InChIKeyWNWUYYZBSLFMHF-QWHCGFSZSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds2

About benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate

benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate (PubChem CID 89171157) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
PubChem CID89171157
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]2O[C@@H]2C1
InChIInChI=1S/C14H17NO3/c16-14(17-10-11-5-2-1-3-6-11)15-8-4-7-12-13(9-15)18-12/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m0/s1
InChIKeyWNWUYYZBSLFMHF-QWHCGFSZSA-N
XLogP2.19
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
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 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(1-amino-3-hydroxypropyl)piperidine-1-carboxylate
CID 71649005
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
The IUPAC name of benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate (CID 89171157) is benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate.
What is the SMILES notation for benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
The canonical SMILES for benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]2O[C@@H]2C1.
What is the InChIKey of benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
The InChIKey is WNWUYYZBSLFMHF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17-10-11-5-2-1-3-6-11)15-8-4-7-12-13(9-15)18-12/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m0/s1.
What are the key properties of benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate is sourced from PubChem (CID 89171157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).