methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate

C16H23NO4 — CID 61025034

IUPACmethyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
SMILESCCC(C)NC(C(=O)OC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-4-11(2)17-15(16(18)19-3)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,15,17H,4-5,8-9H2,1-3H3
InChIKeyKILNBZMACKGFBO-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.45
Rot. Bonds5

About methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate

methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate (PubChem CID 61025034) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
PubChem CID61025034
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
SMILESCCC(C)NC(C(=O)OC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-4-11(2)17-15(16(18)19-3)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,15,17H,4-5,8-9H2,1-3H3
InChIKeyKILNBZMACKGFBO-UHFFFAOYSA-N
XLogP2.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate with MolForge

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Related Compounds

ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 66096414
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
The IUPAC name of methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate (CID 61025034) is methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate is CCC(C)NC(C(=O)OC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
The InChIKey is KILNBZMACKGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-11(2)17-15(16(18)19-3)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,15,17H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate?
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate has a molecular weight of 293.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate is sourced from PubChem (CID 61025034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).