3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate

C15H22F2O3 — CID 58100646

IUPAC3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(C)(F)F
InChIInChI=1S/C15H22F2O3/c1-9(13(2,16)17)20-12(18)14-4-10-3-11(5-14)7-15(19,6-10)8-14/h9-11,19H,3-8H2,1-2H3
InChIKeyITMQKNQXESYGAT-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.90
Rot. Bonds3

About 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate

3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate (PubChem CID 58100646) has the molecular formula C15H22F2O3 and a molecular weight of 288.33 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate
PubChem CID58100646
Molecular FormulaC15H22F2O3
Molecular Weight288.33 g/mol
Exact Mass288.15
IUPAC Name3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(C)(F)F
InChIInChI=1S/C15H22F2O3/c1-9(13(2,16)17)20-12(18)14-4-10-3-11(5-14)7-15(19,6-10)8-14/h9-11,19H,3-8H2,1-2H3
InChIKeyITMQKNQXESYGAT-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate (CID 58100646) is 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is ITMQKNQXESYGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O3/c1-9(13(2,16)17)20-12(18)14-4-10-3-11(5-14)7-15(19,6-10)8-14/h9-11,19H,3-8H2,1-2H3.
What are the key properties of 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate?
3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 58100646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).