[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H23NO5 — CID 9407049

IUPAC[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)15-8-10-16(11-9-15)22-20(23)14(3)26-21(24)19-12-25-17-6-4-5-7-18(17)27-19/h4-11,13-14,19H,12H2,1-3H3,(H,22,23)/t14-,19+/m1/s1
InChIKeyFXMQFPIHAAVTLS-KUHUBIRLSA-N
MW369.42 g/mol
LogP3.52
Rot. Bonds5

About [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9407049) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9407049
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)15-8-10-16(11-9-15)22-20(23)14(3)26-21(24)19-12-25-17-6-4-5-7-18(17)27-19/h4-11,13-14,19H,12H2,1-3H3,(H,22,23)/t14-,19+/m1/s1
InChIKeyFXMQFPIHAAVTLS-KUHUBIRLSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-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-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 25490068
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2382637
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407074
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9407049) is [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is FXMQFPIHAAVTLS-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(2)15-8-10-16(11-9-15)22-20(23)14(3)26-21(24)19-12-25-17-6-4-5-7-18(17)27-19/h4-11,13-14,19H,12H2,1-3H3,(H,22,23)/t14-,19+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9407049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).