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

C14H19NO4 — CID 65235920

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate
SMILESCNC(C)(CC(=O)OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-14(15-2,9-13(16)17-3)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyJXRRJWJHMFSASN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.46
Rot. Bonds4

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

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate (PubChem CID 65235920) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate
PubChem CID65235920
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate
SMILESCNC(C)(CC(=O)OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-14(15-2,9-13(16)17-3)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyJXRRJWJHMFSASN-UHFFFAOYSA-N
XLogP1.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)butanamide
CID 65233837
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)propanoate
CID 54918112
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 61001719
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 113091617

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate (CID 65235920) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate is CNC(C)(CC(=O)OC)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate?
The InChIKey is JXRRJWJHMFSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(15-2,9-13(16)17-3)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate has a molecular weight of 265.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate is sourced from PubChem (CID 65235920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).