[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate

C22H27NO5 — CID 47818876

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate
SMILESCOC(=O)N(C)c1ccccc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO5/c1-23(21(26)27-2)18-6-4-3-5-17(18)20(25)28-13-19(24)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,7-13H2,1-2H3
InChIKeyNPJSDCWXNKGPKT-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.83
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate

[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate (PubChem CID 47818876) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate
PubChem CID47818876
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate
SMILESCOC(=O)N(C)c1ccccc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO5/c1-23(21(26)27-2)18-6-4-3-5-17(18)20(25)28-13-19(24)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,7-13H2,1-2H3
InChIKeyNPJSDCWXNKGPKT-UHFFFAOYSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
CID 7463591
[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3964452
[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 7718124
[2-(1-adamantyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440293
1-adamantyl-[2-(dimethylamino)phenyl]methanone;hydrochloride
CID 22755450
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
chloro 2-[ethoxycarbonyl(methyl)amino]benzoate
CID 174373388
methyl 2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoate
CID 43409538
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
ethyl 2-(1-adamantylcarbamoylamino)benzoate
CID 108895961

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate (CID 47818876) is [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate is COC(=O)N(C)c1ccccc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate?
The InChIKey is NPJSDCWXNKGPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-23(21(26)27-2)18-6-4-3-5-17(18)20(25)28-13-19(24)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,7-13H2,1-2H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate?
[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate is sourced from PubChem (CID 47818876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).