methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate

C13H17NO4 — CID 60861818

IUPACmethyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
SMILESCOC(=O)CCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-16-13(15)5-3-10(14)9-2-4-11-12(8-9)18-7-6-17-11/h2,4,8,10H,3,5-7,14H2,1H3
InChIKeyALQCQQDNXBCDFT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.41
Rot. Bonds4

About methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate

methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate (PubChem CID 60861818) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
PubChem CID60861818
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
SMILESCOC(=O)CCC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-16-13(15)5-3-10(14)9-2-4-11-12(8-9)18-7-6-17-11/h2,4,8,10H,3,5-7,14H2,1H3
InChIKeyALQCQQDNXBCDFT-UHFFFAOYSA-N
XLogP1.41
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 66097936
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxy)ethanamine
CID 43183932
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560709
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate?
The IUPAC name of methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate (CID 60861818) is methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate?
The canonical SMILES for methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate is COC(=O)CCC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate?
The InChIKey is ALQCQQDNXBCDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-13(15)5-3-10(14)9-2-4-11-12(8-9)18-7-6-17-11/h2,4,8,10H,3,5-7,14H2,1H3.
What are the key properties of methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate?
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate has a molecular weight of 251.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate is sourced from PubChem (CID 60861818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).