[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

C23H27NO6 — CID 2997691

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2
InChIInChI=1S/C23H27NO6/c1-14(25)24-23-10-15-6-16(11-23)9-22(8-15,13-23)21(27)30-12-18(26)17-2-3-19-20(7-17)29-5-4-28-19/h2-3,7,15-16H,4-6,8-13H2,1H3,(H,24,25)
InChIKeyAJHCBGCAAATPQQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.66
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (PubChem CID 2997691) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
PubChem CID2997691
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2
InChIInChI=1S/C23H27NO6/c1-14(25)24-23-10-15-6-16(11-23)9-22(8-15,13-23)21(27)30-12-18(26)17-2-3-19-20(7-17)29-5-4-28-19/h2-3,7,15-16H,4-6,8-13H2,1H3,(H,24,25)
InChIKeyAJHCBGCAAATPQQ-UHFFFAOYSA-N
XLogP2.66
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16305125
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3681011
[2-(1-Adamantylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 4203331
[2-(1-Adamantylamino)-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 4424917
[2-(1-Adamantylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4575123
[2-(1-Adamantylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4380976
[2-(2-Adamantylamino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8006154
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4782823
[2-(1-Adamantylmethylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213683
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213965
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213971
[2-(1-Adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214369

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (CID 2997691) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The InChIKey is AJHCBGCAAATPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-14(25)24-23-10-15-6-16(11-23)9-22(8-15,13-23)21(27)30-12-18(26)17-2-3-19-20(7-17)29-5-4-28-19/h2-3,7,15-16H,4-6,8-13H2,1H3,(H,24,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 2997691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).