ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate

C11H16O2 — CID 100982051

IUPACethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate
SMILESCCOC(=O)[C@@]12CCC(C1)[C@@H]1CC12
InChIInChI=1S/C11H16O2/c1-2-13-10(12)11-4-3-7(6-11)8-5-9(8)11/h7-9H,2-6H2,1H3/t7?,8-,9?,11-/m0/s1
InChIKeyYVQAZIKLYYZOSL-IEZMZVKSSA-N
MW180.25 g/mol
LogP1.99
Rot. Bonds2

About ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate

ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate (PubChem CID 100982051) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate
PubChem CID100982051
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate
SMILESCCOC(=O)[C@@]12CCC(C1)[C@@H]1CC12
InChIInChI=1S/C11H16O2/c1-2-13-10(12)11-4-3-7(6-11)8-5-9(8)11/h7-9H,2-6H2,1H3/t7?,8-,9?,11-/m0/s1
InChIKeyYVQAZIKLYYZOSL-IEZMZVKSSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate
CID 130446235
ethyl 2-methylbicyclo[2.2.1]heptane-1-carboxylate
CID 154478235
diethyl adamantane-1,2-dicarboxylate
CID 68742806
cis-ethyl (1R,2S)-1-(aminomethyl)-2-cyclopropylcyclopropane-1-carboxylate
CID 129415808
ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
CID 129125852
ethyl 1-(4-methyl-1,3-dioxetan-2-yl)cyclopropane-1-carboxylate
CID 67962947
CID 154629380
CID 154629380
ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11746379
ethyl 3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 123179278

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate (CID 100982051) is ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate is CCOC(=O)[C@@]12CCC(C1)[C@@H]1CC12.
What is the InChIKey of ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate?
The InChIKey is YVQAZIKLYYZOSL-IEZMZVKSSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-13-10(12)11-4-3-7(6-11)8-5-9(8)11/h7-9H,2-6H2,1H3/t7?,8-,9?,11-/m0/s1.
What are the key properties of ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate?
ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate is sourced from PubChem (CID 100982051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).