[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate

C23H28O4 — CID 18206295

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
SMILESCC(OC(=O)CCC(=O)c1ccccc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28O4/c1-15(27-21(25)8-7-20(24)19-5-3-2-4-6-19)22(26)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-6,15-18H,7-14H2,1H3
InChIKeyPGAUDCQBLAWUIC-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.37
Rot. Bonds7

About [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate

[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate (PubChem CID 18206295) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
PubChem CID18206295
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
SMILESCC(OC(=O)CCC(=O)c1ccccc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28O4/c1-15(27-21(25)8-7-20(24)19-5-3-2-4-6-19)22(26)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-6,15-18H,7-14H2,1H3
InChIKeyPGAUDCQBLAWUIC-UHFFFAOYSA-N
XLogP4.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1-adamantyl)-1-oxopropan-2-yl] 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 167869880
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327167
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 39964423
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901071
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
CID 55366093
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
CID 160583206
[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 42901359
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403571

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate (CID 18206295) is [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate is CC(OC(=O)CCC(=O)c1ccccc1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The InChIKey is PGAUDCQBLAWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15(27-21(25)8-7-20(24)19-5-3-2-4-6-19)22(26)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-6,15-18H,7-14H2,1H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate has a molecular weight of 368.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 18206295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).