(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one

C22H28NO3P — CID 139063841

IUPAC(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C22H28NO3P/c1-16(24)17(2)27(25)23(22(3,4)5)20(18-12-8-6-9-13-18)21(26-27)19-14-10-7-11-15-19/h6-15,17,20-21H,1-5H3/t17-,20-,21+,27+/m1/s1
InChIKeyITSNVOCMHGSSNZ-SCYNSUNISA-N
MW385.44 g/mol
LogP5.77
Rot. Bonds4

About (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one

(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one (PubChem CID 139063841) has the molecular formula C22H28NO3P and a molecular weight of 385.44 g/mol. Its IUPAC name is (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one
PubChem CID139063841
Molecular FormulaC22H28NO3P
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/C22H28NO3P/c1-16(24)17(2)27(25)23(22(3,4)5)20(18-12-8-6-9-13-18)21(26-27)19-14-10-7-11-15-19/h6-15,17,20-21H,1-5H3/t17-,20-,21+,27+/m1/s1
InChIKeyITSNVOCMHGSSNZ-SCYNSUNISA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

trimethyl-[(2R)-2,3,3-trimethyl-1-[(4S,5R)-4-methyl-2-oxo-5-phenyl-3-trityl-1,3,2λ5-oxazaphospholidin-2-yl]butyl]silane
CID 102375429
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
[(2R)-2,3-dimethyl-1-[(2R,4S,5R)-4-methyl-2-oxo-5-phenyl-3-trityl-1,3,2λ5-oxazaphospholidin-2-yl]butyl]-trimethylsilane
CID 11410807
(2R,3S)-N,N-dimethyl-2,3-diphenylaziridine-1-carboxamide
CID 10015778
(4S,5S)-2-methyl-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2λ5-diazaphospholidine 2-oxide
CID 135033737
(1S)-1-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-2-methylpropan-1-ol
CID 139039673
(1R,3S,3aR,7aR)-2-tert-butyl-7a-methyl-1,3-diphenyl-3,3a-dihydro-2,1lambda5-benzazaphosphole 1-oxide
CID 11025239
(1R,3S)-2-tert-butyl-1,3-diphenyl-3H-2,1lambda5-benzazaphosphole 1-oxide
CID 10915400
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
(2S,3R)-N-tert-butyl-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxamide
CID 134695849
(S)-[(1R,3S,3aR,6R)-2-tert-butyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
CID 11081169
(4S,5S)-4,5-diphenyl-2-prop-1-en-2-yl-1,3-dioxolane
CID 20637649

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one?
The IUPAC name of (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one (CID 139063841) is (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one.
What is the SMILES notation for (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one?
The canonical SMILES for (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one is CC(=O)[C@@H](C)[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C.
What is the InChIKey of (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one?
The InChIKey is ITSNVOCMHGSSNZ-SCYNSUNISA-N. The full InChI is InChI=1S/C22H28NO3P/c1-16(24)17(2)27(25)23(22(3,4)5)20(18-12-8-6-9-13-18)21(26-27)19-14-10-7-11-15-19/h6-15,17,20-21H,1-5H3/t17-,20-,21+,27+/m1/s1.
What are the key properties of (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one?
(3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one has a molecular weight of 385.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,4R,5S)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2λ5-oxazaphospholidin-2-yl]butan-2-one is sourced from PubChem (CID 139063841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).