benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate

C17H21NO2 — CID 12049881

IUPACbenzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H]2CC=CC[C@H]1CCC2
InChIInChI=1S/C17H21NO2/c19-17(20-13-14-7-2-1-3-8-14)18-15-9-4-5-10-16(18)12-6-11-15/h1-5,7-8,15-16H,6,9-13H2/t15-,16+
InChIKeyOZZPOOKTJIQSOE-IYBDPMFKSA-N
MW271.36 g/mol
LogP3.90
Rot. Bonds2

About benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate

benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate (PubChem CID 12049881) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
PubChem CID12049881
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namebenzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H]2CC=CC[C@H]1CCC2
InChIInChI=1S/C17H21NO2/c19-17(20-13-14-7-2-1-3-8-14)18-15-9-4-5-10-16(18)12-6-11-15/h1-5,7-8,15-16H,6,9-13H2/t15-,16+
InChIKeyOZZPOOKTJIQSOE-IYBDPMFKSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937329
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937255
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate?
The IUPAC name of benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate (CID 12049881) is benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate.
What is the SMILES notation for benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate?
The canonical SMILES for benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate is O=C(OCc1ccccc1)N1[C@@H]2CC=CC[C@H]1CCC2.
What is the InChIKey of benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate?
The InChIKey is OZZPOOKTJIQSOE-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(20-13-14-7-2-1-3-8-14)18-15-9-4-5-10-16(18)12-6-11-15/h1-5,7-8,15-16H,6,9-13H2/t15-,16+.
What are the key properties of benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate?
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate is sourced from PubChem (CID 12049881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).