4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

C14H19NO4 — CID 117417148

IUPAC4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCCc1c(C(N)CCC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C14H19NO4/c1-2-9-10(11(15)4-6-13(16)17)3-5-12-14(9)19-8-7-18-12/h3,5,11H,2,4,6-8,15H2,1H3,(H,16,17)
InChIKeyTVUKJMTYWPQDTD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.88
Rot. Bonds5

About 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (PubChem CID 117417148) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
PubChem CID117417148
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCCc1c(C(N)CCC(=O)O)ccc2c1OCCO2
InChIInChI=1S/C14H19NO4/c1-2-9-10(11(15)4-6-13(16)17)3-5-12-14(9)19-8-7-18-12/h3,5,11H,2,4,6-8,15H2,1H3,(H,16,17)
InChIKeyTVUKJMTYWPQDTD-UHFFFAOYSA-N
XLogP1.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117426583
1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The IUPAC name of 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (CID 117417148) is 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is CCc1c(C(N)CCC(=O)O)ccc2c1OCCO2.
What is the InChIKey of 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The InChIKey is TVUKJMTYWPQDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-9-10(11(15)4-6-13(16)17)3-5-12-14(9)19-8-7-18-12/h3,5,11H,2,4,6-8,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is sourced from PubChem (CID 117417148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).