2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid

C12H13NO5 — CID 110834795

IUPAC2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C12H13NO5/c1-12(2,11(15)16)13-10(14)7-4-3-5-8-9(7)18-6-17-8/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyORLWUFAFBONBDH-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.01
Rot. Bonds3

About 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid

2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid (PubChem CID 110834795) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
PubChem CID110834795
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C12H13NO5/c1-12(2,11(15)16)13-10(14)7-4-3-5-8-9(7)18-6-17-8/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyORLWUFAFBONBDH-UHFFFAOYSA-N
XLogP1.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 97233952
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
CID 50940762
1,3-benzodioxole-4-carboxylate
CID 6946476
N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
CID 55902915
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
2-[(2-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 81481164
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-benzodioxole-4-carboxamide
CID 110699526
N'-[2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carbohydrazide
CID 75404256

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid (CID 110834795) is 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid is CC(C)(NC(=O)c1cccc2c1OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid?
The InChIKey is ORLWUFAFBONBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-12(2,11(15)16)13-10(14)7-4-3-5-8-9(7)18-6-17-8/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid?
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 110834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).