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

C18H22N2O3 — CID 85358055

IUPAC5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
SMILESN#CC1(CCC2OCCO2)CCC2OCC(c3ccccc3)N21
InChIInChI=1S/C18H22N2O3/c19-13-18(9-7-17-21-10-11-22-17)8-6-16-20(18)15(12-23-16)14-4-2-1-3-5-14/h1-5,15-17H,6-12H2
InChIKeyPLSDLYCKROZYKK-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.60
Rot. Bonds4

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

5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile (PubChem CID 85358055) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile.

Molecular Properties

Compound Name5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
PubChem CID85358055
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile
SMILESN#CC1(CCC2OCCO2)CCC2OCC(c3ccccc3)N21
InChIInChI=1S/C18H22N2O3/c19-13-18(9-7-17-21-10-11-22-17)8-6-16-20(18)15(12-23-16)14-4-2-1-3-5-14/h1-5,15-17H,6-12H2
InChIKeyPLSDLYCKROZYKK-UHFFFAOYSA-N
XLogP2.60
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
The IUPAC name of 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile (CID 85358055) is 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile.
What is the SMILES notation for 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
The canonical SMILES for 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile is N#CC1(CCC2OCCO2)CCC2OCC(c3ccccc3)N21.
What is the InChIKey of 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
The InChIKey is PLSDLYCKROZYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c19-13-18(9-7-17-21-10-11-22-17)8-6-16-20(18)15(12-23-16)14-4-2-1-3-5-14/h1-5,15-17H,6-12H2.
What are the key properties of 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile?
5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-5-carbonitrile is sourced from PubChem (CID 85358055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).