ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate

C15H19NO5 — CID 61342767

IUPACethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO5/c1-3-19-15(18)10(2)16-14(17)11-5-6-12-13(9-11)21-8-4-7-20-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyOVZGWNMEJUGQCY-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.53
Rot. Bonds4

About ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate

ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate (PubChem CID 61342767) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
PubChem CID61342767
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO5/c1-3-19-15(18)10(2)16-14(17)11-5-6-12-13(9-11)21-8-4-7-20-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyOVZGWNMEJUGQCY-UHFFFAOYSA-N
XLogP1.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 61343515
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate?
The IUPAC name of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate (CID 61342767) is ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate is CCOC(=O)C(C)NC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate?
The InChIKey is OVZGWNMEJUGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-19-15(18)10(2)16-14(17)11-5-6-12-13(9-11)21-8-4-7-20-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate?
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate has a molecular weight of 293.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate is sourced from PubChem (CID 61342767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).