[2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C19H22FNO4 — CID 3310623

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(F)c1
InChIInChI=1S/C19H22FNO4/c20-14-2-1-3-15(5-14)21-16(22)10-25-17(23)18-6-12-4-13(7-18)9-19(24,8-12)11-18/h1-3,5,12-13,24H,4,6-11H2,(H,21,22)
InChIKeyNRJGSAQVIPOACT-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.64
Rot. Bonds4

About [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3310623) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3310623
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(F)c1
InChIInChI=1S/C19H22FNO4/c20-14-2-1-3-15(5-14)21-16(22)10-25-17(23)18-6-12-4-13(7-18)9-19(24,8-12)11-18/h1-3,5,12-13,24H,4,6-11H2,(H,21,22)
InChIKeyNRJGSAQVIPOACT-UHFFFAOYSA-N
XLogP2.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3310623) is [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is NRJGSAQVIPOACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c20-14-2-1-3-15(5-14)21-16(22)10-25-17(23)18-6-12-4-13(7-18)9-19(24,8-12)11-18/h1-3,5,12-13,24H,4,6-11H2,(H,21,22).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3310623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).