methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate

C16H17NO6 — CID 84581895

IUPACmethyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C16H17NO6/c1-21-16(20)11-4-6-17(7-5-12(11)18)15(19)10-2-3-13-14(8-10)23-9-22-13/h2-3,8,11H,4-7,9H2,1H3
InChIKeyYSBACDQTSXUWNR-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.01
Rot. Bonds2

About methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate

methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate (PubChem CID 84581895) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate
PubChem CID84581895
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namemethyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CCC1=O
InChIInChI=1S/C16H17NO6/c1-21-16(20)11-4-6-17(7-5-12(11)18)15(19)10-2-3-13-14(8-10)23-9-22-13/h2-3,8,11H,4-7,9H2,1H3
InChIKeyYSBACDQTSXUWNR-UHFFFAOYSA-N
XLogP1.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
[4-(aminooxymethyl)piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 39377171
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 110821561
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dichloroacetamide
CID 108566835
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-ethylbutanamide
CID 110821563
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate (CID 84581895) is methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate is COC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CCC1=O.
What is the InChIKey of methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate?
The InChIKey is YSBACDQTSXUWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-21-16(20)11-4-6-17(7-5-12(11)18)15(19)10-2-3-13-14(8-10)23-9-22-13/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate?
methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate has a molecular weight of 319.31 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxole-5-carbonyl)-5-oxoazepane-4-carboxylate is sourced from PubChem (CID 84581895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).