(2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide

C13H18NO2P — CID 124919423

IUPAC(2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide
SMILESCCO[P@@]1(=O)C=C(C)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C13H18NO2P/c1-4-16-17(15)10-11(2)14(3)13(17)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3/t13-,17+/m1/s1
InChIKeyQOLMNTZCLSEOSB-DYVFJYSZSA-N
MW251.27 g/mol
LogP3.81
Rot. Bonds3

About (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide

(2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide (PubChem CID 124919423) has the molecular formula C13H18NO2P and a molecular weight of 251.27 g/mol. Its IUPAC name is (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide.

Molecular Properties

Compound Name(2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide
PubChem CID124919423
Molecular FormulaC13H18NO2P
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name(2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide
SMILESCCO[P@@]1(=O)C=C(C)N(C)[C@H]1c1ccccc1
InChIInChI=1S/C13H18NO2P/c1-4-16-17(15)10-11(2)14(3)13(17)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3/t13-,17+/m1/s1
InChIKeyQOLMNTZCLSEOSB-DYVFJYSZSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide?
The IUPAC name of (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide (CID 124919423) is (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide.
What is the SMILES notation for (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide?
The canonical SMILES for (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide is CCO[P@@]1(=O)C=C(C)N(C)[C@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide?
The InChIKey is QOLMNTZCLSEOSB-DYVFJYSZSA-N. The full InChI is InChI=1S/C13H18NO2P/c1-4-16-17(15)10-11(2)14(3)13(17)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide?
(2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide has a molecular weight of 251.27 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-ethoxy-1,5-dimethyl-2-phenyl-2H-1,3λ5-azaphosphole 3-oxide is sourced from PubChem (CID 124919423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).