3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid

C11H10ClNO5 — CID 114897911

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H10ClNO5/c1-5(11(15)16)10(14)13-7-3-9-8(2-6(7)12)17-4-18-9/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyPNNQCHJXMBKJAW-UHFFFAOYSA-N
MW271.66 g/mol
LogP1.73
Rot. Bonds3

About 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid

3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897911) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114897911
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H10ClNO5/c1-5(11(15)16)10(14)13-7-3-9-8(2-6(7)12)17-4-18-9/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyPNNQCHJXMBKJAW-UHFFFAOYSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496933
4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
CID 80543534
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
5-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpentanamide
CID 104683888
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid (CID 114897911) is 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is PNNQCHJXMBKJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-5(11(15)16)10(14)13-7-3-9-8(2-6(7)12)17-4-18-9/h2-3,5H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 271.66 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).