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

C8H16NO2P — CID 163947694

IUPAC(1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC[C@@H]1O[P@@](OC)N2CCC[C@H]12
InChIInChI=1S/C8H16NO2P/c1-3-8-7-5-4-6-9(7)12(10-2)11-8/h7-8H,3-6H2,1-2H3/t7-,8+,12-/m1/s1
InChIKeyKZPIXQWXTKDOSM-RGNHYFCHSA-N
MW189.19 g/mol
LogP2.13
Rot. Bonds2

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

(1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (PubChem CID 163947694) has the molecular formula C8H16NO2P and a molecular weight of 189.19 g/mol. Its IUPAC name is (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.

Molecular Properties

Compound Name(1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
PubChem CID163947694
Molecular FormulaC8H16NO2P
Molecular Weight189.19 g/mol
Exact Mass189.09
IUPAC Name(1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole
SMILESCC[C@@H]1O[P@@](OC)N2CCC[C@H]12
InChIInChI=1S/C8H16NO2P/c1-3-8-7-5-4-6-9(7)12(10-2)11-8/h7-8H,3-6H2,1-2H3/t7-,8+,12-/m1/s1
InChIKeyKZPIXQWXTKDOSM-RGNHYFCHSA-N
XLogP2.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 52.13
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 (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The IUPAC name of (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole (CID 163947694) is (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole.
What is the SMILES notation for (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The canonical SMILES for (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is CC[C@@H]1O[P@@](OC)N2CCC[C@H]12.
What is the InChIKey of (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
The InChIKey is KZPIXQWXTKDOSM-RGNHYFCHSA-N. The full InChI is InChI=1S/C8H16NO2P/c1-3-8-7-5-4-6-9(7)12(10-2)11-8/h7-8H,3-6H2,1-2H3/t7-,8+,12-/m1/s1.
What are the key properties of (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole?
(1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole has a molecular weight of 189.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR)-3-ethyl-1-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphole is sourced from PubChem (CID 163947694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).