(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

C14H20NO2P — CID 139453314

IUPAC(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCCOP1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C14H20NO2P/c1-3-16-18-15-11-7-10-13(15)14(2,17-18)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3/t13-,14+,18?/m1/s1
InChIKeyPIUWFTPIHLJLHH-RMAOKOMNSA-N
MW265.29 g/mol
LogP3.66
Rot. Bonds3

About (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole

(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 139453314) has the molecular formula C14H20NO2P and a molecular weight of 265.29 g/mol. Its IUPAC name is (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID139453314
Molecular FormulaC14H20NO2P
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCCOP1O[C@@](C)(c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C14H20NO2P/c1-3-16-18-15-11-7-10-13(15)14(2,17-18)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3/t13-,14+,18?/m1/s1
InChIKeyPIUWFTPIHLJLHH-RMAOKOMNSA-N
XLogP3.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.66
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 (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 139453314) is (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is CCOP1O[C@@](C)(c2ccccc2)[C@H]2CCCN21.
What is the InChIKey of (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is PIUWFTPIHLJLHH-RMAOKOMNSA-N. The full InChI is InChI=1S/C14H20NO2P/c1-3-16-18-15-11-7-10-13(15)14(2,17-18)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3/t13-,14+,18?/m1/s1.
What are the key properties of (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole?
(3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 265.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-1-ethoxy-3-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 139453314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).