2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H20O2 — CID 162701201

IUPAC2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)c1ccccc1
InChIInChI=1S/C17H20O2/c1-17(2,14-6-4-3-5-7-14)19-16(18)15-11-12-8-9-13(15)10-12/h3-9,12-13,15H,10-11H2,1-2H3
InChIKeyBNLJTCKFLRZIJP-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.68
Rot. Bonds3

About 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 162701201) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID162701201
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2C=CC1C2)c1ccccc1
InChIInChI=1S/C17H20O2/c1-17(2,14-6-4-3-5-7-14)19-16(18)15-11-12-8-9-13(15)10-12/h3-9,12-13,15H,10-11H2,1-2H3
InChIKeyBNLJTCKFLRZIJP-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
[dibromo-(2-bromophenyl)methyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19810802
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11831113
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98066243
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715
(4-phenylphenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21359240
(4-anilinophenyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21271351
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
CID 59475015
[(3R,5S)-5-benzoyloxy-2,2,6,6-tetramethylheptan-3-yl] (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10862538
(2-methyl-4-trimethylsilylbutan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23496726

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 162701201) is 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(OC(=O)C1CC2C=CC1C2)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BNLJTCKFLRZIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-17(2,14-6-4-3-5-7-14)19-16(18)15-11-12-8-9-13(15)10-12/h3-9,12-13,15H,10-11H2,1-2H3.
What are the key properties of 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 162701201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).