(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide

C31H30NO2P — CID 134978077

IUPAC(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESC=CC[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30NO2P/c1-3-24-35(33)32(25(2)30(34-35)26-16-8-4-9-17-26)31(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h3-23,25,30H,1,24H2,2H3/t25-,30-,35-/m0/s1
InChIKeyUPFWLHOYQYNQRG-NKOFKNPBSA-N
MW479.56 g/mol
LogP7.82
Rot. Bonds7

About (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide

(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide (PubChem CID 134978077) has the molecular formula C31H30NO2P and a molecular weight of 479.56 g/mol. Its IUPAC name is (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide.

Molecular Properties

Compound Name(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide
PubChem CID134978077
Molecular FormulaC31H30NO2P
Molecular Weight479.56 g/mol
Exact Mass479.20
IUPAC Name(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESC=CC[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30NO2P/c1-3-24-35(33)32(25(2)30(34-35)26-16-8-4-9-17-26)31(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h3-23,25,30H,1,24H2,2H3/t25-,30-,35-/m0/s1
InChIKeyUPFWLHOYQYNQRG-NKOFKNPBSA-N
XLogP7.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Allyl-3-isopropyl-4-methyl-5-phenyl-1,3,2-oxazaphospholidine 2-oxide
CID 500039
(2R,4S,5R)-2-[(S)-fluoro(naphthalen-2-yl)methyl]-3,4-dimethyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10547054
(2R,4S,5R)-2-[(S)-fluoro-(3-phenylphenyl)methyl]-3,4-dimethyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10548714
(2R,4S,5R)-2-[(R)-fluoro(phenyl)methyl]-3,4-dimethyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10639319
(2R,4S,5R)-2-[(R)-fluoro(naphthalen-2-yl)methyl]-3,4-dimethyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10642823
(2R,4S,5R)-2-[(R)-fluoro-(3-phenylphenyl)methyl]-3,4-dimethyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10739452
(2R,4S,5R)-2-[(S)-fluoro(phenyl)methyl]-3,4-dimethyl-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10829422
(2R,4R,5S)-3-tert-butyl-2-[(1S)-1-fluoro-1-methyl-2-oxo-propyl]-4,5-diphenyl-[1,3,2]-oxazaphospholidine2-oxide
CID 139063840
(3S)-3-[(2R,4S,5R)-3-tert-butyl-2-oxo-4,5-diphenyl-1,3,2lambda5-oxazaphospholidin-2-yl]-3-fluorobutan-2-one
CID 168308383
(2S,4S,5R)-3,4-dimethyl-2-(naphthalen-2-ylmethyl)-5-phenyl-1,3,2lambda5-oxazaphospholidine 2-oxide
CID 10784111
3,4-Dimethyl-2-(3-methyl-1-phenylbuta-1,2-dienyl)-5-phenyl-1,3,2lambda5-oxazaphospholane 2-oxide
CID 15031760
(1S,2R)-2-[diphenylphosphoryl(methyl)amino]-1,2-diphenylethanol
CID 139038736

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide?
The IUPAC name of (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide (CID 134978077) is (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide.
What is the SMILES notation for (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide?
The canonical SMILES for (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide is C=CC[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide?
The InChIKey is UPFWLHOYQYNQRG-NKOFKNPBSA-N. The full InChI is InChI=1S/C31H30NO2P/c1-3-24-35(33)32(25(2)30(34-35)26-16-8-4-9-17-26)31(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h3-23,25,30H,1,24H2,2H3/t25-,30-,35-/m0/s1.
What are the key properties of (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide?
(2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide has a molecular weight of 479.56 g/mol, XLogP of 7.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-methyl-5-phenyl-2-prop-2-enyl-3-trityl-1,3,2λ5-oxazaphospholidine 2-oxide is sourced from PubChem (CID 134978077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).