methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate

C18H27FO2 — CID 73098546

IUPACmethyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate
SMILESCOC(=O)C(F)C(C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C18H27FO2/c1-21-18(20)17(19)16(14-8-10-2-4-12(14)6-10)15-9-11-3-5-13(15)7-11/h10-17H,2-9H2,1H3
InChIKeyHFRWEHDZFDFNTR-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.99
Rot. Bonds4

About methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate

methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate (PubChem CID 73098546) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate
PubChem CID73098546
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Namemethyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate
SMILESCOC(=O)C(F)C(C1CC2CCC1C2)C1CC2CCC1C2
InChIInChI=1S/C18H27FO2/c1-21-18(20)17(19)16(14-8-10-2-4-12(14)6-10)15-9-11-3-5-13(15)7-11/h10-17H,2-9H2,1H3
InChIKeyHFRWEHDZFDFNTR-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate 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 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate?
The IUPAC name of methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate (CID 73098546) is methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate.
What is the SMILES notation for methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate?
The canonical SMILES for methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate is COC(=O)C(F)C(C1CC2CCC1C2)C1CC2CCC1C2.
What is the InChIKey of methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate?
The InChIKey is HFRWEHDZFDFNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FO2/c1-21-18(20)17(19)16(14-8-10-2-4-12(14)6-10)15-9-11-3-5-13(15)7-11/h10-17H,2-9H2,1H3.
What are the key properties of methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate?
methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate has a molecular weight of 294.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-bis(2-bicyclo[2.2.1]heptanyl)-2-fluoropropanoate is sourced from PubChem (CID 73098546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).