3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid

C14H20F2O4 — CID 129058776

IUPAC3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)C1C[C@@H]2CCC1C2)C(F)(F)C(=O)O
InChIInChI=1S/C14H20F2O4/c1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8/h7-11H,3-6H2,1-2H3,(H,18,19)/t8-,9?,10?,11?/m1/s1
InChIKeyKOJCKSBSMVTREI-XUHYKBHQSA-N
MW290.31 g/mol
LogP2.71
Rot. Bonds5

About 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid

3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid (PubChem CID 129058776) has the molecular formula C14H20F2O4 and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid
PubChem CID129058776
Molecular FormulaC14H20F2O4
Molecular Weight290.31 g/mol
Exact Mass290.13
IUPAC Name3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid
SMILESCC(C)C(OC(=O)C1C[C@@H]2CCC1C2)C(F)(F)C(=O)O
InChIInChI=1S/C14H20F2O4/c1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8/h7-11H,3-6H2,1-2H3,(H,18,19)/t8-,9?,10?,11?/m1/s1
InChIKeyKOJCKSBSMVTREI-XUHYKBHQSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid?
The IUPAC name of 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid (CID 129058776) is 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid.
What is the SMILES notation for 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid?
The canonical SMILES for 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid is CC(C)C(OC(=O)C1C[C@@H]2CCC1C2)C(F)(F)C(=O)O.
What is the InChIKey of 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid?
The InChIKey is KOJCKSBSMVTREI-XUHYKBHQSA-N. The full InChI is InChI=1S/C14H20F2O4/c1-7(2)11(14(15,16)13(18)19)20-12(17)10-6-8-3-4-9(10)5-8/h7-11H,3-6H2,1-2H3,(H,18,19)/t8-,9?,10?,11?/m1/s1.
What are the key properties of 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid?
3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid has a molecular weight of 290.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-bicyclo[2.2.1]heptane-2-carbonyl]oxy-2,2-difluoro-4-methylpentanoic acid is sourced from PubChem (CID 129058776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).