4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid

C13H17NO5 — CID 115123003

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO5/c15-10(6-13(16)17)8-14-7-9-1-2-11-12(5-9)19-4-3-18-11/h1-2,5,10,14-15H,3-4,6-8H2,(H,16,17)
InChIKeyXHXPZUOLNSBNIJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.38
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid (PubChem CID 115123003) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
PubChem CID115123003
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO5/c15-10(6-13(16)17)8-14-7-9-1-2-11-12(5-9)19-4-3-18-11/h1-2,5,10,14-15H,3-4,6-8H2,(H,16,17)
InChIKeyXHXPZUOLNSBNIJ-UHFFFAOYSA-N
XLogP0.38
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
CID 115249892
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
CID 115253758
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-methylphenyl)ethanol
CID 111118631
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid (CID 115123003) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid is O=C(O)CC(O)CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid?
The InChIKey is XHXPZUOLNSBNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c15-10(6-13(16)17)8-14-7-9-1-2-11-12(5-9)19-4-3-18-11/h1-2,5,10,14-15H,3-4,6-8H2,(H,16,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 115123003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).