[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate

C23H19NO5 — CID 2556731

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19NO5/c1-15(29-23(26)17-11-12-20-21(13-17)28-14-27-20)22(25)24-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-13,15H,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyMVWQWSSWPCCNGU-OAHLLOKOSA-N
MW389.41 g/mol
LogP4.27
Rot. Bonds5

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556731) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556731
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H19NO5/c1-15(29-23(26)17-11-12-20-21(13-17)28-14-27-20)22(25)24-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-13,15H,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyMVWQWSSWPCCNGU-OAHLLOKOSA-N
XLogP4.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-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-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012509
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 2556731) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MVWQWSSWPCCNGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19NO5/c1-15(29-23(26)17-11-12-20-21(13-17)28-14-27-20)22(25)24-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-13,15H,14H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 4.27, 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-(2-phenylanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).