tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C32H36NO5P — CID 101434237

IUPACtert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](/C=C\COC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)COC1(C)C
InChIInChI=1S/C32H36NO5P/c1-31(2,3)38-30(35)33-24(23-37-32(33,4)5)15-14-22-36-29(34)27-20-12-13-21-28(27)39(25-16-8-6-9-17-25)26-18-10-7-11-19-26/h6-21,24H,22-23H2,1-5H3/b15-14-/t24-/m0/s1
InChIKeyWNGYJXYAGYSCMA-XYSUMVETSA-N
MW545.62 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101434237) has the molecular formula C32H36NO5P and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101434237
Molecular FormulaC32H36NO5P
Molecular Weight545.62 g/mol
Exact Mass545.23
IUPAC Nametert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](/C=C\COC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)COC1(C)C
InChIInChI=1S/C32H36NO5P/c1-31(2,3)38-30(35)33-24(23-37-32(33,4)5)15-14-22-36-29(34)27-20-12-13-21-28(27)39(25-16-8-6-9-17-25)26-18-10-7-11-19-26/h6-21,24H,22-23H2,1-5H3/b15-14-/t24-/m0/s1
InChIKeyWNGYJXYAGYSCMA-XYSUMVETSA-N
XLogP5.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101434237) is tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](/C=C\COC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WNGYJXYAGYSCMA-XYSUMVETSA-N. The full InChI is InChI=1S/C32H36NO5P/c1-31(2,3)38-30(35)33-24(23-37-32(33,4)5)15-14-22-36-29(34)27-20-12-13-21-28(27)39(25-16-8-6-9-17-25)26-18-10-7-11-19-26/h6-21,24H,22-23H2,1-5H3/b15-14-/t24-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(Z)-3-(2-diphenylphosphanylbenzoyl)oxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101434237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).