4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid

C12H18F2O3 — CID 84803561

IUPAC4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCC2)CCOCC1(F)F
InChIInChI=1S/C12H18F2O3/c13-12(14)8-17-6-5-11(12,10(15)16)7-9-3-1-2-4-9/h9H,1-8H2,(H,15,16)
InChIKeySKEANCUNJYWCKK-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.69
Rot. Bonds3

About 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid

4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid (PubChem CID 84803561) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid
PubChem CID84803561
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCC2)CCOCC1(F)F
InChIInChI=1S/C12H18F2O3/c13-12(14)8-17-6-5-11(12,10(15)16)7-9-3-1-2-4-9/h9H,1-8H2,(H,15,16)
InChIKeySKEANCUNJYWCKK-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-4-[(4-hydroxyphenyl)methyl]oxane-4-carboxylic acid
CID 84809802
[3-(cyclohexylmethyl)oxolan-3-yl]methanol
CID 66060066
[3-(cyclobutylmethyl)oxolan-3-yl]methanol
CID 130135661
3-[(3,3-difluorocyclobutyl)methyl]oxolane-3-carboxylic acid
CID 131043344
3-[(2-cyclohexylacetyl)amino]oxolane-3-carboxylic acid
CID 64889178
3-amino-4-(cyclobutylmethyl)oxane-4-carboxylic acid
CID 84782858
methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
CID 84807051
3-[(2-cyclobutylacetyl)amino]oxolane-3-carboxylic acid
CID 103925898
3-(cyclohexylmethyl)-2-ethyl-2-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid
CID 175252005
3-(4-ethylcyclohexyl)oxolane-3-carboxylic acid
CID 79424843
4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid
CID 84809804
3-(cycloheptylamino)oxolane-3-carboxylic acid
CID 63333317

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid?
The IUPAC name of 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid (CID 84803561) is 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid.
What is the SMILES notation for 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid?
The canonical SMILES for 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid is O=C(O)C1(CC2CCCC2)CCOCC1(F)F.
What is the InChIKey of 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid?
The InChIKey is SKEANCUNJYWCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3/c13-12(14)8-17-6-5-11(12,10(15)16)7-9-3-1-2-4-9/h9H,1-8H2,(H,15,16).
What are the key properties of 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid?
4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid has a molecular weight of 248.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-3,3-difluorooxane-4-carboxylic acid is sourced from PubChem (CID 84803561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).