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

C14H19NO — CID 10775152

IUPAC(3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
SMILESCC[C@]12CCCN1[C@H](c1ccccc1)CO2
InChIInChI=1S/C14H19NO/c1-2-14-9-6-10-15(14)13(11-16-14)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyZZOCFLIHBNURCT-KBPBESRZSA-N
MW217.31 g/mol
LogP2.96
Rot. Bonds2

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

(3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole (PubChem CID 10775152) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
PubChem CID10775152
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
SMILESCC[C@]12CCCN1[C@H](c1ccccc1)CO2
InChIInChI=1S/C14H19NO/c1-2-14-9-6-10-15(14)13(11-16-14)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyZZOCFLIHBNURCT-KBPBESRZSA-N
XLogP2.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
The IUPAC name of (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole (CID 10775152) is (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
The canonical SMILES for (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole is CC[C@]12CCCN1[C@H](c1ccccc1)CO2.
What is the InChIKey of (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
The InChIKey is ZZOCFLIHBNURCT-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-14-9-6-10-15(14)13(11-16-14)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole?
(3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole has a molecular weight of 217.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-ethyl-3-phenyl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole is sourced from PubChem (CID 10775152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).