[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C19H21FO4 — CID 7470736

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C19H21FO4/c20-15-3-1-14(2-4-15)16(21)10-24-17(22)18-6-12-5-13(7-18)9-19(23,8-12)11-18/h1-4,12-13,23H,5-11H2/t12-,13+,18?,19?
InChIKeyKSGYMHDCHBDWTA-NFAYLAGKSA-N
MW332.37 g/mol
LogP2.88
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7470736) has the molecular formula C19H21FO4 and a molecular weight of 332.37 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7470736
Molecular FormulaC19H21FO4
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C19H21FO4/c20-15-3-1-14(2-4-15)16(21)10-24-17(22)18-6-12-5-13(7-18)9-19(23,8-12)11-18/h1-4,12-13,23H,5-11H2/t12-,13+,18?,19?
InChIKeyKSGYMHDCHBDWTA-NFAYLAGKSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate 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 [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7470736) is [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is KSGYMHDCHBDWTA-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21FO4/c20-15-3-1-14(2-4-15)16(21)10-24-17(22)18-6-12-5-13(7-18)9-19(23,8-12)11-18/h1-4,12-13,23H,5-11H2/t12-,13+,18?,19?.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 332.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7470736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).