3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

C12H14ClNO5 — CID 117464344

IUPAC3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCOc1c(C(N)CC(=O)O)cc2c(c1Cl)OCCO2
InChIInChI=1S/C12H14ClNO5/c1-17-11-6(7(14)5-9(15)16)4-8-12(10(11)13)19-3-2-18-8/h4,7H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyVKSJKLJSQKUFBE-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.59
Rot. Bonds4

About 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (PubChem CID 117464344) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
PubChem CID117464344
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCOc1c(C(N)CC(=O)O)cc2c(c1Cl)OCCO2
InChIInChI=1S/C12H14ClNO5/c1-17-11-6(7(14)5-9(15)16)4-8-12(10(11)13)19-3-2-18-8/h4,7H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyVKSJKLJSQKUFBE-UHFFFAOYSA-N
XLogP1.59
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
CID 117481088
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (CID 117464344) is 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is COc1c(C(N)CC(=O)O)cc2c(c1Cl)OCCO2.
What is the InChIKey of 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The InChIKey is VKSJKLJSQKUFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-17-11-6(7(14)5-9(15)16)4-8-12(10(11)13)19-3-2-18-8/h4,7H,2-3,5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid has a molecular weight of 287.70 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117464344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).