[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C23H26N2O4 — CID 42901071

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O4/c1-14(21(27)23-11-15-8-16(12-23)10-17(9-15)13-23)29-22(28)18-2-4-19(5-3-18)25-20(26)6-7-24/h2-5,14-17H,6,8-13H2,1H3,(H,25,26)
InChIKeyQWFIUHUYAJRSLB-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.87
Rot. Bonds6

About [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 42901071) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID42901071
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O4/c1-14(21(27)23-11-15-8-16(12-23)10-17(9-15)13-23)29-22(28)18-2-4-19(5-3-18)25-20(26)6-7-24/h2-5,14-17H,6,8-13H2,1H3,(H,25,26)
InChIKeyQWFIUHUYAJRSLB-UHFFFAOYSA-N
XLogP3.87
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 39964423
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 42901070
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808304
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808387
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662951
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2-cyanoacetyl)amino]benzoate
CID 168524256
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55418940
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663018
[1-(1-adamantyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 42901359

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 42901071) is [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is QWFIUHUYAJRSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(21(27)23-11-15-8-16(12-23)10-17(9-15)13-23)29-22(28)18-2-4-19(5-3-18)25-20(26)6-7-24/h2-5,14-17H,6,8-13H2,1H3,(H,25,26).
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 42901071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).