4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

C14H16ClNO5 — CID 103496933

IUPAC4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H16ClNO5/c1-7(8(2)14(18)19)13(17)16-10-6-12-11(5-9(10)15)20-3-4-21-12/h5-8H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFKCUXQTYBANIFS-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.41
Rot. Bonds4

About 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid

4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496933) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496933
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H16ClNO5/c1-7(8(2)14(18)19)13(17)16-10-6-12-11(5-9(10)15)20-3-4-21-12/h5-8H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFKCUXQTYBANIFS-UHFFFAOYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 103831144
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-propan-2-ylpyrazol-3-yl)urea
CID 122148472
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfanylbutanamide
CID 61155646
N-[(2S)-1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 24556551
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide
CID 60531587
4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
CID 80543534
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496933) is 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is FKCUXQTYBANIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-7(8(2)14(18)19)13(17)16-10-6-12-11(5-9(10)15)20-3-4-21-12/h5-8H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 313.74 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).