4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H17NO5 — CID 76992760

IUPAC4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C15H17NO5/c1-8(9(2)14(18)19)13(17)16-10-5-6-11-12(7-10)21-15(3,4)20-11/h5-7H,1-4H3,(H,16,17)(H,18,19)
InChIKeyCEANMZFBNMELAY-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.55
Rot. Bonds3

About 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992760) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992760
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C15H17NO5/c1-8(9(2)14(18)19)13(17)16-10-5-6-11-12(7-10)21-15(3,4)20-11/h5-7H,1-4H3,(H,16,17)(H,18,19)
InChIKeyCEANMZFBNMELAY-UHFFFAOYSA-N
XLogP2.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991677
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 122077927
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
(2S)-2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methylpentanamide
CID 61155842
4-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)oxane-4-carboxamide
CID 115293826
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(ethylamino)butanamide
CID 62838808
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
CID 99800215
N-[4-[2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]phenyl]-3,3-dimethylbutanamide
CID 71873975

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992760) is 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CEANMZFBNMELAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8(9(2)14(18)19)13(17)16-10-5-6-11-12(7-10)21-15(3,4)20-11/h5-7H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).