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

C12H14ClNO4 — CID 117431935

IUPAC4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(Cl)ccc2c1OCCO2
InChIInChI=1S/C12H14ClNO4/c13-7-1-3-9-12(18-6-5-17-9)11(7)8(14)2-4-10(15)16/h1,3,8H,2,4-6,14H2,(H,15,16)
InChIKeyHXLNJFHTNYQMHZ-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.98
Rot. Bonds4

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

4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid (PubChem CID 117431935) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
PubChem CID117431935
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(Cl)ccc2c1OCCO2
InChIInChI=1S/C12H14ClNO4/c13-7-1-3-9-12(18-6-5-17-9)11(7)8(14)2-4-10(15)16/h1,3,8H,2,4-6,14H2,(H,15,16)
InChIKeyHXLNJFHTNYQMHZ-UHFFFAOYSA-N
XLogP1.98
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117460094
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
(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
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
4-amino-4-(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
CID 117447611

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid (CID 117431935) is 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid is NC(CCC(=O)O)c1c(Cl)ccc2c1OCCO2.
What is the InChIKey of 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid?
The InChIKey is HXLNJFHTNYQMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-7-1-3-9-12(18-6-5-17-9)11(7)8(14)2-4-10(15)16/h1,3,8H,2,4-6,14H2,(H,15,16).
What are the key properties of 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid?
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid is sourced from PubChem (CID 117431935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).