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

C17H23NO5 — CID 71902431

IUPACmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc2c(c1)OCCCO2)C(=O)OC
InChIInChI=1S/C17H23NO5/c1-4-11(2)15(17(20)21-3)18-16(19)12-6-7-13-14(10-12)23-9-5-8-22-13/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyYWFWLDDRGJJNLV-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.17
Rot. Bonds5

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

methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate (PubChem CID 71902431) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
PubChem CID71902431
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc2c(c1)OCCCO2)C(=O)OC
InChIInChI=1S/C17H23NO5/c1-4-11(2)15(17(20)21-3)18-16(19)12-6-7-13-14(10-12)23-9-5-8-22-13/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyYWFWLDDRGJJNLV-UHFFFAOYSA-N
XLogP2.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
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-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 93033648
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-hydroxypropanoate
CID 103957842
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
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
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
CID 95357359

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate (CID 71902431) is methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate is CCC(C)C(NC(=O)c1ccc2c(c1)OCCCO2)C(=O)OC.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate?
The InChIKey is YWFWLDDRGJJNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-11(2)15(17(20)21-3)18-16(19)12-6-7-13-14(10-12)23-9-5-8-22-13/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate?
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate has a molecular weight of 321.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 71902431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).