benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H23NO2S — CID 171937329

IUPACbenzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(CS)C2
InChIInChI=1S/C17H23NO2S/c19-17(20-11-13-5-2-1-3-6-13)18-15-7-4-8-16(18)10-14(9-15)12-21/h1-3,5-6,14-16,21H,4,7-12H2
InChIKeyBKVUIZJDPRLZRP-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.89
Rot. Bonds3

About benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937329) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937329
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namebenzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(CS)C2
InChIInChI=1S/C17H23NO2S/c19-17(20-11-13-5-2-1-3-6-13)18-15-7-4-8-16(18)10-14(9-15)12-21/h1-3,5-6,14-16,21H,4,7-12H2
InChIKeyBKVUIZJDPRLZRP-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(azidomethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937255
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
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-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(9H-fluorene-9-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939289
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938078

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937329) is benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(CS)C2.
What is the InChIKey of benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BKVUIZJDPRLZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-17(20-11-13-5-2-1-3-6-13)18-15-7-4-8-16(18)10-14(9-15)12-21/h1-3,5-6,14-16,21H,4,7-12H2.
What are the key properties of benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(sulfanylmethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).