methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate

C13H15NO5 — CID 115174105

IUPACmethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO5/c1-17-13(16)8-12(15)14-9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyLAEJEDWIVVFOIY-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.35
Rot. Bonds3

About methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate (PubChem CID 115174105) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
PubChem CID115174105
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO5/c1-17-13(16)8-12(15)14-9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyLAEJEDWIVVFOIY-UHFFFAOYSA-N
XLogP1.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 78908360
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
CID 43156032
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate (CID 115174105) is methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate?
The InChIKey is LAEJEDWIVVFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-17-13(16)8-12(15)14-9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate?
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate has a molecular weight of 265.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate is sourced from PubChem (CID 115174105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).