[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate

C16H19NO5 — CID 42900718

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESCC(OC(=O)C1CCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO5/c1-10(22-16(19)11-3-2-4-11)15(18)17-12-5-6-13-14(9-12)21-8-7-20-13/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyTUCIZYQEEQZHQM-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.13
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate (PubChem CID 42900718) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
PubChem CID42900718
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESCC(OC(=O)C1CCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO5/c1-10(22-16(19)11-3-2-4-11)15(18)17-12-5-6-13-14(9-12)21-8-7-20-13/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyTUCIZYQEEQZHQM-UHFFFAOYSA-N
XLogP2.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate 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

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2123753
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 2573686
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777788
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 26747601
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623211
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate (CID 42900718) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate is CC(OC(=O)C1CCC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
The InChIKey is TUCIZYQEEQZHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(22-16(19)11-3-2-4-11)15(18)17-12-5-6-13-14(9-12)21-8-7-20-13/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate is sourced from PubChem (CID 42900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).