methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate

C14H17NO6 — CID 103957842

IUPACmethyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO6/c1-19-14(18)10(16)8-15-13(17)9-3-4-11-12(7-9)21-6-2-5-20-11/h3-4,7,10,16H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyRZTNMLZODUTCRM-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.11
Rot. Bonds4

About methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate (PubChem CID 103957842) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
PubChem CID103957842
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17NO6/c1-19-14(18)10(16)8-15-13(17)9-3-4-11-12(7-9)21-6-2-5-20-11/h3-4,7,10,16H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyRZTNMLZODUTCRM-UHFFFAOYSA-N
XLogP0.11
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
CID 66165831
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103879254
N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 103770457
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119526705
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
methyl 3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-hydroxypropanoate
CID 103958226
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate?
The IUPAC name of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate (CID 103957842) is methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate?
The InChIKey is RZTNMLZODUTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-19-14(18)10(16)8-15-13(17)9-3-4-11-12(7-9)21-6-2-5-20-11/h3-4,7,10,16H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate?
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate has a molecular weight of 295.29 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 103957842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).