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

C12H16F2O2 — CID 139805805

IUPACtert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(C2)C1(F)F
InChIInChI=1S/C12H16F2O2/c1-11(2,3)16-10(15)9-7-4-5-8(6-7)12(9,13)14/h4-5,7-9H,6H2,1-3H3
InChIKeyCYFWFRRUOVLFIC-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.79
Rot. Bonds1

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

tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139805805) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139805805
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Nametert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(C2)C1(F)F
InChIInChI=1S/C12H16F2O2/c1-11(2,3)16-10(15)9-7-4-5-8(6-7)12(9,13)14/h4-5,7-9H,6H2,1-3H3
InChIKeyCYFWFRRUOVLFIC-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3,3-difluorobicyclo[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

Ethyl 5-norbornene-2-carboxylate
CID 24986
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 1-methylcyclopentyl ester
CID 21960938
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166
methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11887463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139805805) is tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)C1C2C=CC(C2)C1(F)F.
What is the InChIKey of tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CYFWFRRUOVLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c1-11(2,3)16-10(15)9-7-4-5-8(6-7)12(9,13)14/h4-5,7-9H,6H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 230.25 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139805805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).