tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H22O2 — CID 134840309

IUPACtert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1/C(=C\c2ccccc2)C2C=CC1C2
InChIInChI=1S/C19H22O2/c1-19(2,3)21-18(20)17-15-10-9-14(12-15)16(17)11-13-7-5-4-6-8-13/h4-11,14-15,17H,12H2,1-3H3/b16-11-
InChIKeyFOBMBPKLLLOXAF-WJDWOHSUSA-N
MW282.38 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134840309) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134840309
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Nametert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1/C(=C\c2ccccc2)C2C=CC1C2
InChIInChI=1S/C19H22O2/c1-19(2,3)21-18(20)17-15-10-9-14(12-15)16(17)11-13-7-5-4-6-8-13/h4-11,14-15,17H,12H2,1-3H3/b16-11-
InChIKeyFOBMBPKLLLOXAF-WJDWOHSUSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805804
ditert-butyl (4R,5R)-2-[(E)-2-phenylethenyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 102378912
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
CID 139248001
1-O,5-O-ditert-butyl 2-O-ethyl (2R,3Z,5S)-3-benzylidenepyrrolidine-1,2,5-tricarboxylate
CID 14449877
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl (4E)-4-benzylidene-2-methylpiperidine-1-carboxylate
CID 142894877
tert-butyl (5E)-5-benzylidene-2-methyl-1,3-oxazolidine-3-carboxylate
CID 163886931
cis-2,4-dimethylpentan-3-yl (1S,2R)-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 10957101
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
tert-butyl 1-(9-phenylfluoren-9-yl)-3-prop-2-enylazetidine-2-carboxylate
CID 139490263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134840309) is tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1/C(=C\c2ccccc2)C2C=CC1C2.
What is the InChIKey of tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FOBMBPKLLLOXAF-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H22O2/c1-19(2,3)21-18(20)17-15-10-9-14(12-15)16(17)11-13-7-5-4-6-8-13/h4-11,14-15,17H,12H2,1-3H3/b16-11-.
What are the key properties of tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-benzylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134840309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).