methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate

C14H18BrNO4 — CID 60861842

IUPACmethyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
SMILESCOC(=O)CCCC(N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H18BrNO4/c1-18-14(17)4-2-3-11(16)9-7-12-13(8-10(9)15)20-6-5-19-12/h7-8,11H,2-6,16H2,1H3
InChIKeyVDNDRSJZYZGYRM-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.56
Rot. Bonds5

About methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate

methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate (PubChem CID 60861842) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
PubChem CID60861842
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
SMILESCOC(=O)CCCC(N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H18BrNO4/c1-18-14(17)4-2-3-11(16)9-7-12-13(8-10(9)15)20-6-5-19-12/h7-8,11H,2-6,16H2,1H3
InChIKeyVDNDRSJZYZGYRM-UHFFFAOYSA-N
XLogP2.56
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 60862013
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
methyl 6-amino-6-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
CID 62374233
methyl 5-amino-5-(5-bromo-2-methoxy-4-methylphenyl)pentanoate
CID 65434125
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate?
The IUPAC name of methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate (CID 60861842) is methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate.
What is the SMILES notation for methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate?
The canonical SMILES for methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate is COC(=O)CCCC(N)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate?
The InChIKey is VDNDRSJZYZGYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-18-14(17)4-2-3-11(16)9-7-12-13(8-10(9)15)20-6-5-19-12/h7-8,11H,2-6,16H2,1H3.
What are the key properties of methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate?
methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate has a molecular weight of 344.21 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate is sourced from PubChem (CID 60861842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).