(2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide

C40H52N2O4P2 — CID 139063837

IUPAC(2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESCC[P@@]1(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(C)(C)C.CC[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/2C20H26NO2P/c2*1-5-24(22)21(20(2,3)4)18(16-12-8-6-9-13-16)19(23-24)17-14-10-7-11-15-17/h2*6-15,18-19H,5H2,1-4H3/t2*18-,19+,24+/m10/s1
InChIKeyIAQYCOZZDARMLX-JCFFCMPXSA-N
MW686.81 g/mol
LogP11.63
Rot. Bonds6

About (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide

(2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide (PubChem CID 139063837) has the molecular formula C40H52N2O4P2 and a molecular weight of 686.81 g/mol. Its IUPAC name is (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide.

Molecular Properties

Compound Name(2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
PubChem CID139063837
Molecular FormulaC40H52N2O4P2
Molecular Weight686.81 g/mol
Exact Mass686.34
IUPAC Name(2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESCC[P@@]1(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(C)(C)C.CC[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C
InChIInChI=1S/2C20H26NO2P/c2*1-5-24(22)21(20(2,3)4)18(16-12-8-6-9-13-16)19(23-24)17-14-10-7-11-15-17/h2*6-15,18-19H,5H2,1-4H3/t2*18-,19+,24+/m10/s1
InChIKeyIAQYCOZZDARMLX-JCFFCMPXSA-N
XLogP11.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide with MolForge

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

Launch Full Analysis

Related Compounds

(E)-N,N'-dibenzyl-N,N'-bis[methyl(1-phenylethenoxy)phosphoryl]but-2-ene-1,4-diamine
CID 102147222
(4S,5R)-2-ethoxy-4-methyl-5-phenyl-3-trityl-1,3,2-oxazaphospholidine
CID 134885420
3-Tert-butyl-2-ethyl-4,5-diphenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134976791
2-Benzyl-3-tert-butyl-4,5-diphenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134976792
3-Tert-butyl-2-(3-methylbutyl)-4,5-diphenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134977508
(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134978077
(2R,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 134995009
(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide
CID 139063836
(2R,4R,5S)-3-tert-butyl-2-[(1R)-1-methyl-2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide
CID 139063841
(1r,4s)-7-(2-(Diphenylphosphino)benzyl)-3,3-diphenyl-2,6-dioxa-7-aza-1-phosphabicyclo[2.2.1]heptane
CID 176453270
(1R,2S)-N-diphenylphosphanyl-2-diphenylphosphanyloxy-N-methyl-1,2-diphenylethanamine
CID 11029321
(1S,2R)-N-diphenylphosphanyl-2-diphenylphosphanyloxy-N-methyl-1,2-diphenylethanamine
CID 11228366

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The IUPAC name of (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide (CID 139063837) is (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide.
What is the SMILES notation for (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The canonical SMILES for (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide is CC[P@@]1(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(C)(C)C.CC[P@]1(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(C)(C)C.
What is the InChIKey of (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The InChIKey is IAQYCOZZDARMLX-JCFFCMPXSA-N. The full InChI is InChI=1S/2C20H26NO2P/c2*1-5-24(22)21(20(2,3)4)18(16-12-8-6-9-13-16)19(23-24)17-14-10-7-11-15-17/h2*6-15,18-19H,5H2,1-4H3/t2*18-,19+,24+/m10/s1.
What are the key properties of (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
(2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide has a molecular weight of 686.81 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide;(2R,4S,5R)-3-tert-butyl-2-ethyl-4,5-diphenyl-1,3,2λ5-oxazaphospholidine 2-oxide is sourced from PubChem (CID 139063837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).