[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C21H26FNO4 — CID 3258363

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO4/c22-17-3-1-14(2-4-17)5-6-23-18(24)12-27-19(25)20-8-15-7-16(9-20)11-21(26,10-15)13-20/h1-4,15-16,26H,5-13H2,(H,23,24)
InChIKeyKDHLTXBYUNMUKF-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.36
Rot. Bonds6

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3258363) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3258363
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO4/c22-17-3-1-14(2-4-17)5-6-23-18(24)12-27-19(25)20-8-15-7-16(9-20)11-21(26,10-15)13-20/h1-4,15-16,26H,5-13H2,(H,23,24)
InChIKeyKDHLTXBYUNMUKF-UHFFFAOYSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3258363) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is KDHLTXBYUNMUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4/c22-17-3-1-14(2-4-17)5-6-23-18(24)12-27-19(25)20-8-15-7-16(9-20)11-21(26,10-15)13-20/h1-4,15-16,26H,5-13H2,(H,23,24).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3258363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).