methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate

C14H19NO4 — CID 66096414

IUPACmethyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
SMILESCOC(=O)CC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-17-14(16)8-11(9-15)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyZBRQBVWNUMFMOP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.45
Rot. Bonds4

About methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate

methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate (PubChem CID 66096414) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
PubChem CID66096414
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
SMILESCOC(=O)CC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-17-14(16)8-11(9-15)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyZBRQBVWNUMFMOP-UHFFFAOYSA-N
XLogP1.45
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
The IUPAC name of methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate (CID 66096414) is methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate.
What is the SMILES notation for methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
The canonical SMILES for methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate is COC(=O)CC(CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
The InChIKey is ZBRQBVWNUMFMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-14(16)8-11(9-15)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,11H,2,5-6,8-9,15H2,1H3.
What are the key properties of methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate has a molecular weight of 265.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate is sourced from PubChem (CID 66096414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).