tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H24O2 — CID 139805804

IUPACtert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(C2)C1Cc1ccccc1
InChIInChI=1S/C19H24O2/c1-19(2,3)21-18(20)17-15-10-9-14(12-15)16(17)11-13-7-5-4-6-8-13/h4-10,14-17H,11-12H2,1-3H3
InChIKeyPPXKEIMTRSHITB-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139805804) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139805804
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Nametert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(C2)C1Cc1ccccc1
InChIInChI=1S/C19H24O2/c1-19(2,3)21-18(20)17-15-10-9-14(12-15)16(17)11-13-7-5-4-6-8-13/h4-10,14-17H,11-12H2,1-3H3
InChIKeyPPXKEIMTRSHITB-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3-benzylbicyclo[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

(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R)-1-phenylethanamine
CID 139248001
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
tert-butyl 3-[(4-phenylmethoxyphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68816967
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
cis-tert-butyl (1S,2S)-2-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 169232126
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
1-[(1R,2S,3R,4S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylethanone
CID 10777333
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139805804) is tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1C2C=CC(C2)C1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PPXKEIMTRSHITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-19(2,3)21-18(20)17-15-10-9-14(12-15)16(17)11-13-7-5-4-6-8-13/h4-10,14-17H,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139805804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).