3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate

C15H22F2O4 — CID 58100670

IUPAC3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)(F)F
InChIInChI=1S/C15H22F2O4/c1-9(12(2,16)17)21-11(18)13-3-10-4-14(19,6-13)8-15(20,5-10)7-13/h9-10,19-20H,3-8H2,1-2H3
InChIKeyHIPOXDHJVKIRAN-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.02
Rot. Bonds3

About 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate

3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate (PubChem CID 58100670) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate
PubChem CID58100670
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)(F)F
InChIInChI=1S/C15H22F2O4/c1-9(12(2,16)17)21-11(18)13-3-10-4-14(19,6-13)8-15(20,5-10)7-13/h9-10,19-20H,3-8H2,1-2H3
InChIKeyHIPOXDHJVKIRAN-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate (CID 58100670) is 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate?
The InChIKey is HIPOXDHJVKIRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-9(12(2,16)17)21-11(18)13-3-10-4-14(19,6-13)8-15(20,5-10)7-13/h9-10,19-20H,3-8H2,1-2H3.
What are the key properties of 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate?
3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 3,5-dihydroxyadamantane-1-carboxylate is sourced from PubChem (CID 58100670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).