[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate

C22H25NO6 — CID 8519888

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)C1C3CC4CC(C3)CC1C4)OCO2
InChIInChI=1S/C22H25NO6/c1-11(24)16-7-18-19(29-10-28-18)8-17(16)23-20(25)9-27-22(26)21-14-3-12-2-13(5-14)6-15(21)4-12/h7-8,12-15,21H,2-6,9-10H2,1H3,(H,23,25)
InChIKeyVWKWDMWUYQXQGH-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.17
Rot. Bonds5

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8519888) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8519888
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)C1C3CC4CC(C3)CC1C4)OCO2
InChIInChI=1S/C22H25NO6/c1-11(24)16-7-18-19(29-10-28-18)8-17(16)23-20(25)9-27-22(26)21-14-3-12-2-13(5-14)6-15(21)4-12/h7-8,12-15,21H,2-6,9-10H2,1H3,(H,23,25)
InChIKeyVWKWDMWUYQXQGH-UHFFFAOYSA-N
XLogP3.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518171
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536503
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 18195686
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715103
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262064

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate (CID 8519888) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)C1C3CC4CC(C3)CC1C4)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is VWKWDMWUYQXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-11(24)16-7-18-19(29-10-28-18)8-17(16)23-20(25)9-27-22(26)21-14-3-12-2-13(5-14)6-15(21)4-12/h7-8,12-15,21H,2-6,9-10H2,1H3,(H,23,25).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).