benzyl bicyclo[3.2.1]octane-8-carboxylate

C16H20O2 — CID 154453040

IUPACbenzyl bicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)C1C2CCCC1CC2
InChIInChI=1S/C16H20O2/c17-16(18-11-12-5-2-1-3-6-12)15-13-7-4-8-14(15)10-9-13/h1-3,5-6,13-15H,4,7-11H2
InChIKeyOYIWGVQANIBFPW-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.56
Rot. Bonds3

About benzyl bicyclo[3.2.1]octane-8-carboxylate

benzyl bicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154453040) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is benzyl bicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl bicyclo[3.2.1]octane-8-carboxylate
PubChem CID154453040
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namebenzyl bicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)C1C2CCCC1CC2
InChIInChI=1S/C16H20O2/c17-16(18-11-12-5-2-1-3-6-12)15-13-7-4-8-14(15)10-9-13/h1-3,5-6,13-15H,4,7-11H2
InChIKeyOYIWGVQANIBFPW-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
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CID 58143112
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
CID 18664013
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130

Frequently Asked Questions

What is the IUPAC name of benzyl bicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl bicyclo[3.2.1]octane-8-carboxylate (CID 154453040) is benzyl bicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl bicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl bicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)C1C2CCCC1CC2.
What is the InChIKey of benzyl bicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OYIWGVQANIBFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-16(18-11-12-5-2-1-3-6-12)15-13-7-4-8-14(15)10-9-13/h1-3,5-6,13-15H,4,7-11H2.
What are the key properties of benzyl bicyclo[3.2.1]octane-8-carboxylate?
benzyl bicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl bicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154453040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).