methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H18O2 — CID 23449987

IUPACmethyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)CC2CCC1C2
InChIInChI=1S/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyBXNXEXWOZMNHST-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.43
Rot. Bonds2

About methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 23449987) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID23449987
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)CC2CCC1C2
InChIInChI=1S/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyBXNXEXWOZMNHST-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-phenylbicyclo[3.2.1]oct-2-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 23449987) is methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)CC2CCC1C2.
What is the InChIKey of methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is BXNXEXWOZMNHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-18-16(17)15-13-8-7-11(9-13)10-14(15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylbicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23449987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).