1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile

C15H18N2O2 — CID 117017174

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)C(C#N)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2/c1-15(2)12(8-16)5-6-17(15)9-11-3-4-13-14(7-11)19-10-18-13/h3-4,7,12H,5-6,9-10H2,1-2H3
InChIKeyUZMUWKQFSBWDEC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.54
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117017174) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
PubChem CID117017174
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCC1(C)C(C#N)CCN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2/c1-15(2)12(8-16)5-6-17(15)9-11-3-4-13-14(7-11)19-10-18-13/h3-4,7,12H,5-6,9-10H2,1-2H3
InChIKeyUZMUWKQFSBWDEC-UHFFFAOYSA-N
XLogP2.54
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243529
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022313
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,3-dimethylpiperidine-2-carbonitrile
CID 119035864
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
CID 117009454
1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
CID 62906981
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile (CID 117017174) is 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile is CC1(C)C(C#N)CCN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is UZMUWKQFSBWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2)12(8-16)5-6-17(15)9-11-3-4-13-14(7-11)19-10-18-13/h3-4,7,12H,5-6,9-10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117017174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).