methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate

C17H21FO2 — CID 163617410

IUPACmethyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate
SMILESC=C1C2CCC1C(C(=O)OC)C(C1=CC=C(F)CC1)C2
InChIInChI=1S/C17H21FO2/c1-10-12-5-8-14(10)16(17(19)20-2)15(9-12)11-3-6-13(18)7-4-11/h3,6,12,14-16H,1,4-5,7-9H2,2H3
InChIKeyHLDSKUNUXZXIET-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.95
Rot. Bonds2

About methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate (PubChem CID 163617410) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate
PubChem CID163617410
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate
SMILESC=C1C2CCC1C(C(=O)OC)C(C1=CC=C(F)CC1)C2
InChIInChI=1S/C17H21FO2/c1-10-12-5-8-14(10)16(17(19)20-2)15(9-12)11-3-6-13(18)7-4-11/h3,6,12,14-16H,1,4-5,7-9H2,2H3
InChIKeyHLDSKUNUXZXIET-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate (CID 163617410) is methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate is C=C1C2CCC1C(C(=O)OC)C(C1=CC=C(F)CC1)C2.
What is the InChIKey of methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is HLDSKUNUXZXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-10-12-5-8-14(10)16(17(19)20-2)15(9-12)11-3-6-13(18)7-4-11/h3,6,12,14-16H,1,4-5,7-9H2,2H3.
What are the key properties of methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 276.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorocyclohexa-1,3-dien-1-yl)-8-methylidenebicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 163617410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).