1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile

C17H23N3O — CID 61005933

IUPAC1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile
SMILESN#CC1(NCC2CCCO2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23N3O/c18-13-17(19-11-16-7-4-10-21-16)8-9-20(14-17)12-15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-12,14H2
InChIKeyJZDVOHZLQAVGDP-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.92
Rot. Bonds5

About 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile

1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile (PubChem CID 61005933) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile
PubChem CID61005933
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile
SMILESN#CC1(NCC2CCCO2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23N3O/c18-13-17(19-11-16-7-4-10-21-16)8-9-20(14-17)12-15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-12,14H2
InChIKeyJZDVOHZLQAVGDP-UHFFFAOYSA-N
XLogP1.92
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile?
The IUPAC name of 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile (CID 61005933) is 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile is N#CC1(NCC2CCCO2)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile?
The InChIKey is JZDVOHZLQAVGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-13-17(19-11-16-7-4-10-21-16)8-9-20(14-17)12-15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-12,14H2.
What are the key properties of 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile?
1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(oxolan-2-ylmethylamino)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 61005933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).