methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

C20H21NO7 — CID 20861452

IUPACmethyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)C1=C(C)C(=O)OC13CCCCC3)OCO2
InChIInChI=1S/C20H21NO7/c1-11-16(20(28-18(11)23)6-4-3-5-7-20)17(22)21-13-9-15-14(26-10-27-15)8-12(13)19(24)25-2/h8-9H,3-7,10H2,1-2H3,(H,21,22)
InChIKeyIZWGZQFNDDXMOV-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.72
Rot. Bonds3

About methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 20861452) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
PubChem CID20861452
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Namemethyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)C1=C(C)C(=O)OC13CCCCC3)OCO2
InChIInChI=1S/C20H21NO7/c1-11-16(20(28-18(11)23)6-4-3-5-7-20)17(22)21-13-9-15-14(26-10-27-15)8-12(13)19(24)25-2/h8-9H,3-7,10H2,1-2H3,(H,21,22)
InChIKeyIZWGZQFNDDXMOV-UHFFFAOYSA-N
XLogP2.72
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
CID 20861398
N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861450
N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 46276222
(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091486
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102960
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
methyl 6-[(9-methyl-4H-thieno[3,2-c]chromene-2-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
CID 20877822
methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 54105245
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 7240816

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (CID 20861452) is methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1NC(=O)C1=C(C)C(=O)OC13CCCCC3)OCO2.
What is the InChIKey of methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is IZWGZQFNDDXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-11-16(20(28-18(11)23)6-4-3-5-7-20)17(22)21-13-9-15-14(26-10-27-15)8-12(13)19(24)25-2/h8-9H,3-7,10H2,1-2H3,(H,21,22).
What are the key properties of methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20861452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).