tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate

C15H22O3 — CID 101349045

IUPACtert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]2CC=C[C@](C)(C1)C2=O
InChIInChI=1S/C15H22O3/c1-14(2,3)18-13(17)11-8-10-6-5-7-15(4,9-11)12(10)16/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+,15+/m0/s1
InChIKeyDUYVSVREZGPSPE-FIXISWKDSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 101349045) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID101349045
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]2CC=C[C@](C)(C1)C2=O
InChIInChI=1S/C15H22O3/c1-14(2,3)18-13(17)11-8-10-6-5-7-15(4,9-11)12(10)16/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+,15+/m0/s1
InChIKeyDUYVSVREZGPSPE-FIXISWKDSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (3R)-5-oxopyrrolidine-3-carboxylate
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tert-butyl (1R,9S,11R,13R)-2-oxo-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-3,5,7-triene-13-carboxylate
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tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate (CID 101349045) is tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H]2CC=C[C@](C)(C1)C2=O.
What is the InChIKey of tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is DUYVSVREZGPSPE-FIXISWKDSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)18-13(17)11-8-10-6-5-7-15(4,9-11)12(10)16/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+,15+/m0/s1.
What are the key properties of tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5S)-5-methyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 101349045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).