(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide

C13H18NO2P — CID 11969812

IUPAC(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide
SMILESC=CC[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C13H18NO2P/c1-4-10-17(15)14(3)11(2)13(16-17)12-8-6-5-7-9-12/h4-9,11,13H,1,10H2,2-3H3/t11-,13-,17-/m0/s1
InChIKeyMYGKXPFVVGVJJU-BNLOLNQZSA-N
MW251.27 g/mol
LogP3.46
Rot. Bonds3

About (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide

(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide (PubChem CID 11969812) has the molecular formula C13H18NO2P and a molecular weight of 251.27 g/mol. Its IUPAC name is (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide.

Molecular Properties

Compound Name(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide
PubChem CID11969812
Molecular FormulaC13H18NO2P
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide
SMILESC=CC[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C13H18NO2P/c1-4-10-17(15)14(3)11(2)13(16-17)12-8-6-5-7-9-12/h4-9,11,13H,1,10H2,2-3H3/t11-,13-,17-/m0/s1
InChIKeyMYGKXPFVVGVJJU-BNLOLNQZSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.46
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
The IUPAC name of (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide (CID 11969812) is (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide.
What is the SMILES notation for (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
The canonical SMILES for (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide is C=CC[P@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C.
What is the InChIKey of (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
The InChIKey is MYGKXPFVVGVJJU-BNLOLNQZSA-N. The full InChI is InChI=1S/C13H18NO2P/c1-4-10-17(15)14(3)11(2)13(16-17)12-8-6-5-7-9-12/h4-9,11,13H,1,10H2,2-3H3/t11-,13-,17-/m0/s1.
What are the key properties of (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide?
(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide has a molecular weight of 251.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-3,4-dimethyl-5-phenyl-2-prop-2-enyl-1,3,2lambda5-oxazaphospholidine 2-oxide is sourced from PubChem (CID 11969812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).