(3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole

C13H17NO — CID 10512359

IUPAC(3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
SMILESC[C@]12CCCN1[C@H](c1ccccc1)CO2
InChIInChI=1S/C13H17NO/c1-13-8-5-9-14(13)12(10-15-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyVBSGABCGIYBACB-STQMWFEESA-N
MW203.29 g/mol
LogP2.57
Rot. Bonds1

About (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole

(3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole (PubChem CID 10512359) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
PubChem CID10512359
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
SMILESC[C@]12CCCN1[C@H](c1ccccc1)CO2
InChIInChI=1S/C13H17NO/c1-13-8-5-9-14(13)12(10-15-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,13-/m0/s1
InChIKeyVBSGABCGIYBACB-STQMWFEESA-N
XLogP2.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole (CID 10512359) is (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole is C[C@]12CCCN1[C@H](c1ccccc1)CO2.
What is the InChIKey of (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
The InChIKey is VBSGABCGIYBACB-STQMWFEESA-N. The full InChI is InChI=1S/C13H17NO/c1-13-8-5-9-14(13)12(10-15-13)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
(3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole has a molecular weight of 203.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 10512359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).