3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

C12H15NO4 — CID 43811071

IUPAC3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10H,6,13H2,1-2H3,(H,14,15)
InChIKeyFPSWHAWTWKQWHE-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.53
Rot. Bonds3

About 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid

3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 43811071) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
PubChem CID43811071
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10H,6,13H2,1-2H3,(H,14,15)
InChIKeyFPSWHAWTWKQWHE-UHFFFAOYSA-N
XLogP1.53
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953198
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
(E)-4-amino-4-(1,3-benzodioxol-5-yl)but-2-enoic acid
CID 116940833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid (CID 43811071) is 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is FPSWHAWTWKQWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid?
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 43811071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).