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

C12H12ClNO5 — CID 117460094

IUPAC4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C12H12ClNO5/c13-7-3-6(4-15)11-12(19-5-18-11)10(7)8(14)1-2-9(16)17/h3-4,8H,1-2,5,14H2,(H,16,17)
InChIKeyNOJVDBLOCBSVNK-UHFFFAOYSA-N
MW285.68 g/mol
LogP1.75
Rot. Bonds5

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

4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid (PubChem CID 117460094) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
PubChem CID117460094
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C12H12ClNO5/c13-7-3-6(4-15)11-12(19-5-18-11)10(7)8(14)1-2-9(16)17/h3-4,8H,1-2,5,14H2,(H,16,17)
InChIKeyNOJVDBLOCBSVNK-UHFFFAOYSA-N
XLogP1.75
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691418
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691416
4-amino-4-(4-borono-1,3-benzodioxol-5-yl)butanoic acid
CID 117420925
6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
CID 117392013
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
4-amino-4-(7-methyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117346447
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid?
The IUPAC name of 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid (CID 117460094) is 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid is NC(CCC(=O)O)c1c(Cl)cc(C=O)c2c1OCO2.
What is the InChIKey of 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid?
The InChIKey is NOJVDBLOCBSVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-7-3-6(4-15)11-12(19-5-18-11)10(7)8(14)1-2-9(16)17/h3-4,8H,1-2,5,14H2,(H,16,17).
What are the key properties of 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid?
4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid has a molecular weight of 285.68 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-chloro-7-formyl-1,3-benzodioxol-4-yl)butanoic acid is sourced from PubChem (CID 117460094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).