[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C16H20N2O6 — CID 46616954

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N2O6/c1-9(2)17-16(21)18-14(19)10(3)24-15(20)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19,21)
InChIKeyQPBKKXNHZJCBOO-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.24
Rot. Bonds4

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 46616954) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID46616954
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N2O6/c1-9(2)17-16(21)18-14(19)10(3)24-15(20)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19,21)
InChIKeyQPBKKXNHZJCBOO-UHFFFAOYSA-N
XLogP1.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 27531171
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062541
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 17397368
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892493
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-acetamidobenzoate
CID 46619972
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] furan-3-carboxylate
CID 46649045

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 46616954) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CC(C)NC(=O)NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is QPBKKXNHZJCBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-9(2)17-16(21)18-14(19)10(3)24-15(20)11-4-5-12-13(8-11)23-7-6-22-12/h4-5,8-10H,6-7H2,1-3H3,(H2,17,18,19,21).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 46616954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).