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

C24H21NO5 — CID 2103898

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21NO5/c1-16(29-24(27)22-15-28-20-13-7-8-14-21(20)30-22)23(26)25-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-14,16,22H,15H2,1H3,(H,25,26)/t16-,22+/m0/s1
InChIKeyYKYJDYIGUJPLAH-KSFYIVLOSA-N
MW403.43 g/mol
LogP4.06
Rot. Bonds5

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

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2103898) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2103898
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H21NO5/c1-16(29-24(27)22-15-28-20-13-7-8-14-21(20)30-22)23(26)25-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-14,16,22H,15H2,1H3,(H,25,26)/t16-,22+/m0/s1
InChIKeyYKYJDYIGUJPLAH-KSFYIVLOSA-N
XLogP4.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2103898) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is YKYJDYIGUJPLAH-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H21NO5/c1-16(29-24(27)22-15-28-20-13-7-8-14-21(20)30-22)23(26)25-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-14,16,22H,15H2,1H3,(H,25,26)/t16-,22+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2103898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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