dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate

C21H21NO6 — CID 168650715

IUPACdimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OC2(CCCC2)O3)C=CC=C1
InChIInChI=1S/C21H21NO6/c1-25-19(23)15-7-3-6-12-22(18(15)20(24)26-2)14-8-9-16-17(13-14)28-21(27-16)10-4-5-11-21/h3,6-9,12-13H,4-5,10-11H2,1-2H3
InChIKeyHBDGBLRCQJTJMC-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.22
Rot. Bonds3

About dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate

dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate (PubChem CID 168650715) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
PubChem CID168650715
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namedimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OC2(CCCC2)O3)C=CC=C1
InChIInChI=1S/C21H21NO6/c1-25-19(23)15-7-3-6-12-22(18(15)20(24)26-2)14-8-9-16-17(13-14)28-21(27-16)10-4-5-11-21/h3,6-9,12-13H,4-5,10-11H2,1-2H3
InChIKeyHBDGBLRCQJTJMC-UHFFFAOYSA-N
XLogP3.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)azepine-2,3-dicarboxylate
CID 168648047
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(5,5-dimethyl-8-oxo-6,7-dihydronaphthalen-2-yl)azepine-2,3-dicarboxylate
CID 168648091
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168650275
dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650697
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3-(1,3-dithiolan-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168646446

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate (CID 168650715) is dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)OC2(CCCC2)O3)C=CC=C1.
What is the InChIKey of dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate?
The InChIKey is HBDGBLRCQJTJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-25-19(23)15-7-3-6-12-22(18(15)20(24)26-2)14-8-9-16-17(13-14)28-21(27-16)10-4-5-11-21/h3,6-9,12-13H,4-5,10-11H2,1-2H3.
What are the key properties of dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate?
dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate is sourced from PubChem (CID 168650715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).