(2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine

C22H28NO2P — CID 11726581

IUPAC(2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine
SMILESCC[C@@H]([C@@H]1C[C@H]2CCCCN2O1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NO2P/c1-2-22(21-17-18-11-9-10-16-23(18)25-21)26(24,19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-8,12-15,18,21-22H,2,9-11,16-17H2,1H3/t18-,21+,22+/m1/s1
InChIKeyAJYLHOYGKSNELO-COPCDDAFSA-N
MW369.44 g/mol
LogP4.34
Rot. Bonds5

About (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine

(2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine (PubChem CID 11726581) has the molecular formula C22H28NO2P and a molecular weight of 369.44 g/mol. Its IUPAC name is (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine.

Molecular Properties

Compound Name(2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine
PubChem CID11726581
Molecular FormulaC22H28NO2P
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine
SMILESCC[C@@H]([C@@H]1C[C@H]2CCCCN2O1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NO2P/c1-2-22(21-17-18-11-9-10-16-23(18)25-21)26(24,19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-8,12-15,18,21-22H,2,9-11,16-17H2,1H3/t18-,21+,22+/m1/s1
InChIKeyAJYLHOYGKSNELO-COPCDDAFSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine?
The IUPAC name of (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine (CID 11726581) is (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine.
What is the SMILES notation for (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine?
The canonical SMILES for (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine is CC[C@@H]([C@@H]1C[C@H]2CCCCN2O1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine?
The InChIKey is AJYLHOYGKSNELO-COPCDDAFSA-N. The full InChI is InChI=1S/C22H28NO2P/c1-2-22(21-17-18-11-9-10-16-23(18)25-21)26(24,19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-8,12-15,18,21-22H,2,9-11,16-17H2,1H3/t18-,21+,22+/m1/s1.
What are the key properties of (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine?
(2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine has a molecular weight of 369.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-[(1S)-1-diphenylphosphorylpropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine is sourced from PubChem (CID 11726581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).