tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H30NO3PS — CID 11796946

IUPACtert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CP(=S)(c2ccccc2)c2ccccc2)COC1(C)C
InChIInChI=1S/C23H30NO3PS/c1-22(2,3)27-21(25)24-18(16-26-23(24,4)5)17-28(29,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,16-17H2,1-5H3/t18-/m0/s1
InChIKeyKJDJMNRKQWZKPH-SFHVURJKSA-N
MW431.54 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11796946) has the molecular formula C23H30NO3PS and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11796946
Molecular FormulaC23H30NO3PS
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Nametert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CP(=S)(c2ccccc2)c2ccccc2)COC1(C)C
InChIInChI=1S/C23H30NO3PS/c1-22(2,3)27-21(25)24-18(16-26-23(24,4)5)17-28(29,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,16-17H2,1-5H3/t18-/m0/s1
InChIKeyKJDJMNRKQWZKPH-SFHVURJKSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11796946) is tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CP(=S)(c2ccccc2)c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KJDJMNRKQWZKPH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30NO3PS/c1-22(2,3)27-21(25)24-18(16-26-23(24,4)5)17-28(29,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,16-17H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(diphenylphosphinothioylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11796946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).