[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate

C21H26FNO3 — CID 4149976

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3/c22-18-3-1-14(2-4-18)12-23-19(24)13-26-20(25)11-21-8-15-5-16(9-21)7-17(6-15)10-21/h1-4,15-17H,5-13H2,(H,23,24)
InChIKeyCMJGGRFQLJGBIZ-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.59
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 4149976) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID4149976
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO3/c22-18-3-1-14(2-4-18)12-23-19(24)13-26-20(25)11-21-8-15-5-16(9-21)7-17(6-15)10-21/h1-4,15-17H,5-13H2,(H,23,24)
InChIKeyCMJGGRFQLJGBIZ-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
3-[(1-Adamantylcarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 5300001
Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate
CID 466382
[2-(Benzylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2365335
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2427732
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[2-Oxo-2-(2-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 3612465
[2-Oxo-2-(3-phenylpropylamino)ethyl] adamantane-1-carboxylate
CID 4437478
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4640016
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4075991

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate (CID 4149976) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate is O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is CMJGGRFQLJGBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3/c22-18-3-1-14(2-4-18)12-23-19(24)13-26-20(25)11-21-8-15-5-16(9-21)7-17(6-15)10-21/h1-4,15-17H,5-13H2,(H,23,24).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 359.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 4149976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).