3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid

C13H15NO6 — CID 66165831

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO6/c15-9(13(17)18)7-14-12(16)8-2-3-10-11(6-8)20-5-1-4-19-10/h2-3,6,9,15H,1,4-5,7H2,(H,14,16)(H,17,18)
InChIKeyXVZZLJKGBURNJT-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.02
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid

3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid (PubChem CID 66165831) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
PubChem CID66165831
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H15NO6/c15-9(13(17)18)7-14-12(16)8-2-3-10-11(6-8)20-5-1-4-19-10/h2-3,6,9,15H,1,4-5,7H2,(H,14,16)(H,17,18)
InChIKeyXVZZLJKGBURNJT-UHFFFAOYSA-N
XLogP0.02
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842
N-(3,3-difluoro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 103770457
3-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166416
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 119526705
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
N-(3-bromo-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313445
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid (CID 66165831) is 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid?
The InChIKey is XVZZLJKGBURNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c15-9(13(17)18)7-14-12(16)8-2-3-10-11(6-8)20-5-1-4-19-10/h2-3,6,9,15H,1,4-5,7H2,(H,14,16)(H,17,18).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid?
3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66165831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).