benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate

C28H31NO5 — CID 54265492

IUPACbenzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate
SMILESO=C(COC12CC3CC(CC(C3)C1)C2)CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H31NO5/c30-25(18-34-28-14-20-9-21(15-28)11-22(10-20)16-28)13-26(31)29-24-8-4-7-23(12-24)27(32)33-17-19-5-2-1-3-6-19/h1-8,12,20-22H,9-11,13-18H2,(H,29,31)
InChIKeyRGLMZASZOPEDFI-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.93
Rot. Bonds9

About benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate

benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate (PubChem CID 54265492) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate
PubChem CID54265492
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namebenzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate
SMILESO=C(COC12CC3CC(CC(C3)C1)C2)CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H31NO5/c30-25(18-34-28-14-20-9-21(15-28)11-22(10-20)16-28)13-26(31)29-24-8-4-7-23(12-24)27(32)33-17-19-5-2-1-3-6-19/h1-8,12,20-22H,9-11,13-18H2,(H,29,31)
InChIKeyRGLMZASZOPEDFI-UHFFFAOYSA-N
XLogP4.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11599488
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]benzoate
CID 57156076
3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
benzyl 3-hydroxybenzoate
CID 11736317
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065231
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
benzyl benzoate
CID 2345
3-[[2-(1-adamantyl)-5-(1-adamantyloxymethyl)triazole-4-carbonyl]amino]benzoic acid
CID 10143203
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(2-phenylacetyl)amino]benzoate
CID 1279664
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate?
The IUPAC name of benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate (CID 54265492) is benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate.
What is the SMILES notation for benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate?
The canonical SMILES for benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate is O=C(COC12CC3CC(CC(C3)C1)C2)CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate?
The InChIKey is RGLMZASZOPEDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c30-25(18-34-28-14-20-9-21(15-28)11-22(10-20)16-28)13-26(31)29-24-8-4-7-23(12-24)27(32)33-17-19-5-2-1-3-6-19/h1-8,12,20-22H,9-11,13-18H2,(H,29,31).
What are the key properties of benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate?
benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate has a molecular weight of 461.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-(1-adamantyloxy)-3-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 54265492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).