2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile

C15H18N2O2 — CID 103533299

IUPAC2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCOC1CCN(C(=O)C(C#N)Cc2ccccc2)C1
InChIInChI=1S/C15H18N2O2/c1-19-14-7-8-17(11-14)15(18)13(10-16)9-12-5-3-2-4-6-12/h2-6,13-14H,7-9,11H2,1H3
InChIKeySXSXTQWLMMHQDY-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.62
Rot. Bonds4

About 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile

2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile (PubChem CID 103533299) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
PubChem CID103533299
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCOC1CCN(C(=O)C(C#N)Cc2ccccc2)C1
InChIInChI=1S/C15H18N2O2/c1-19-14-7-8-17(11-14)15(18)13(10-16)9-12-5-3-2-4-6-12/h2-6,13-14H,7-9,11H2,1H3
InChIKeySXSXTQWLMMHQDY-UHFFFAOYSA-N
XLogP1.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 102957694
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
(2R)-2-amino-1-[(3S)-3-methoxypiperidin-1-yl]-3-phenylpropan-1-one
CID 124590633
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
CID 81203125
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 107392547
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methoxypyrrolidin-1-yl)propan-1-one
CID 103533022
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
CID 135374181
(2R)-2-amino-1-[(3R)-3-(2-methylpropoxy)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124681786

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile (CID 103533299) is 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile is COC1CCN(C(=O)C(C#N)Cc2ccccc2)C1.
What is the InChIKey of 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile?
The InChIKey is SXSXTQWLMMHQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-14-7-8-17(11-14)15(18)13(10-16)9-12-5-3-2-4-6-12/h2-6,13-14H,7-9,11H2,1H3.
What are the key properties of 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile?
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile has a molecular weight of 258.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 103533299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).