[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C17H22N2O6 — CID 27531171

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O6/c1-10(2)18-17(22)19-15(20)11(3)25-16(21)12-5-6-13-14(9-12)24-8-4-7-23-13/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,20,22)/t11-/m1/s1
InChIKeyAGBCGAWMNKYYFC-LLVKDONJSA-N
MW350.37 g/mol
LogP1.63
Rot. Bonds4

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 27531171) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID27531171
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H22N2O6/c1-10(2)18-17(22)19-15(20)11(3)25-16(21)12-5-6-13-14(9-12)24-8-4-7-23-13/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,20,22)/t11-/m1/s1
InChIKeyAGBCGAWMNKYYFC-LLVKDONJSA-N
XLogP1.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-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

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 46616954
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062541
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 7892493
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737517
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 31570446
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] furan-3-carboxylate
CID 46649045
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-acetamidobenzoate
CID 46619972
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820164
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 27531171) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is AGBCGAWMNKYYFC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10(2)18-17(22)19-15(20)11(3)25-16(21)12-5-6-13-14(9-12)24-8-4-7-23-13/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,19,20,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 27531171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).