(1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole

C14H20NO2P — CID 58361535

IUPAC(1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC(C)O[P@]1O[C@@H](c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C14H20NO2P/c1-11(2)16-18-15-10-6-9-13(15)14(17-18)12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3/t13-,14+,18-/m1/s1
InChIKeySUHHZIZXOQMQEX-QWQRMKEZSA-N
MW265.29 g/mol
LogP3.87
Rot. Bonds3

About (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole

(1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 58361535) has the molecular formula C14H20NO2P and a molecular weight of 265.29 g/mol. Its IUPAC name is (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID58361535
Molecular FormulaC14H20NO2P
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC(C)O[P@]1O[C@@H](c2ccccc2)[C@H]2CCCN21
InChIInChI=1S/C14H20NO2P/c1-11(2)16-18-15-10-6-9-13(15)14(17-18)12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3/t13-,14+,18-/m1/s1
InChIKeySUHHZIZXOQMQEX-QWQRMKEZSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 58361535) is (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is CC(C)O[P@]1O[C@@H](c2ccccc2)[C@H]2CCCN21.
What is the InChIKey of (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is SUHHZIZXOQMQEX-QWQRMKEZSA-N. The full InChI is InChI=1S/C14H20NO2P/c1-11(2)16-18-15-10-6-9-13(15)14(17-18)12-7-4-3-5-8-12/h3-5,7-8,11,13-14H,6,9-10H2,1-2H3/t13-,14+,18-/m1/s1.
What are the key properties of (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
(1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 265.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR)-3-phenyl-1-propan-2-yloxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 58361535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).