4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid

C12H14ClNO5 — CID 117464341

IUPAC4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
SMILESCOc1c(C(N)CCC(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H14ClNO5/c1-17-11-6(7(14)2-3-9(15)16)4-8-12(10(11)13)19-5-18-8/h4,7H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyGXIYVTZRVATUTL-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.94
Rot. Bonds5

About 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid

4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid (PubChem CID 117464341) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
PubChem CID117464341
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
SMILESCOc1c(C(N)CCC(=O)O)cc2c(c1Cl)OCO2
InChIInChI=1S/C12H14ClNO5/c1-17-11-6(7(14)2-3-9(15)16)4-8-12(10(11)13)19-5-18-8/h4,7H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyGXIYVTZRVATUTL-UHFFFAOYSA-N
XLogP1.94
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
4-amino-4-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]butanoic acid
CID 117463327

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid (CID 117464341) is 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid is COc1c(C(N)CCC(=O)O)cc2c(c1Cl)OCO2.
What is the InChIKey of 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
The InChIKey is GXIYVTZRVATUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-17-11-6(7(14)2-3-9(15)16)4-8-12(10(11)13)19-5-18-8/h4,7H,2-3,5,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid?
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid has a molecular weight of 287.70 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid is sourced from PubChem (CID 117464341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).