3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid

C11H12ClNO4 — CID 117397476

IUPAC3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCc1c(Cl)c(C(N)CC(=O)O)cc2c1OCO2
InChIInChI=1S/C11H12ClNO4/c1-5-10(12)6(7(13)3-9(14)15)2-8-11(5)17-4-16-8/h2,7H,3-4,13H2,1H3,(H,14,15)
InChIKeyQYKGSNIBXCZWPH-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.85
Rot. Bonds3

About 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid

3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117397476) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117397476
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCc1c(Cl)c(C(N)CC(=O)O)cc2c1OCO2
InChIInChI=1S/C11H12ClNO4/c1-5-10(12)6(7(13)3-9(14)15)2-8-11(5)17-4-16-8/h2,7H,3-4,13H2,1H3,(H,14,15)
InChIKeyQYKGSNIBXCZWPH-UHFFFAOYSA-N
XLogP1.85
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
3-amino-3-(5,6-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346460
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117454351
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
2-amino-2-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)acetic acid
CID 84705250
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid (CID 117397476) is 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid is Cc1c(Cl)c(C(N)CC(=O)O)cc2c1OCO2.
What is the InChIKey of 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is QYKGSNIBXCZWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-5-10(12)6(7(13)3-9(14)15)2-8-11(5)17-4-16-8/h2,7H,3-4,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid?
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117397476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).