2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile

C16H17N3O2 — CID 949872

IUPAC2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1
InChIInChI=1S/C16H17N3O2/c1-12-5-4-6-13(9-12)20-11-15-18-14(10-17)16(21-15)19-7-2-3-8-19/h4-6,9H,2-3,7-8,11H2,1H3
InChIKeyPXMLTOJLOSUBPM-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.03
Rot. Bonds4

About 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile

2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 949872) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID949872
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1
InChIInChI=1S/C16H17N3O2/c1-12-5-4-6-13(9-12)20-11-15-18-14(10-17)16(21-15)19-7-2-3-8-19/h4-6,9H,2-3,7-8,11H2,1H3
InChIKeyPXMLTOJLOSUBPM-UHFFFAOYSA-N
XLogP3.03
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile (CID 949872) is 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile is Cc1cccc(OCc2nc(C#N)c(N3CCCC3)o2)c1.
What is the InChIKey of 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is PXMLTOJLOSUBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-12-5-4-6-13(9-12)20-11-15-18-14(10-17)16(21-15)19-7-2-3-8-19/h4-6,9H,2-3,7-8,11H2,1H3.
What are the key properties of 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile?
2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 949872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).