(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile

C13H14N2O3 — CID 42260431

IUPAC(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCOc1ccc(N2C[C@H](C#N)CC2=O)cc1OC
InChIInChI=1S/C13H14N2O3/c1-17-11-4-3-10(6-12(11)18-2)15-8-9(7-14)5-13(15)16/h3-4,6,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyLCOLTIVCVOXJCC-VIFPVBQESA-N
MW246.27 g/mol
LogP1.58
Rot. Bonds3

About (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile

(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile (PubChem CID 42260431) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
PubChem CID42260431
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCOc1ccc(N2C[C@H](C#N)CC2=O)cc1OC
InChIInChI=1S/C13H14N2O3/c1-17-11-4-3-10(6-12(11)18-2)15-8-9(7-14)5-13(15)16/h3-4,6,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyLCOLTIVCVOXJCC-VIFPVBQESA-N
XLogP1.58
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
1-(3-ethyl-4-methylphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 114250549
1-[3-(dimethylamino)-4-methylphenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115379167
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-ethylbutanamide
CID 7255699
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629
1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50874085

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile (CID 42260431) is (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile is COc1ccc(N2C[C@H](C#N)CC2=O)cc1OC.
What is the InChIKey of (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is LCOLTIVCVOXJCC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-11-4-3-10(6-12(11)18-2)15-8-9(7-14)5-13(15)16/h3-4,6,9H,5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile?
(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 42260431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).