methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate

C13H12N2O3 — CID 168694884

IUPACmethyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2C#N)C1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-6-12(16)15(8-10)11-5-3-2-4-9(11)7-14/h2-5,10H,6,8H2,1H3
InChIKeySJEOOXIQNLGVGQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.08
Rot. Bonds2

About methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694884) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694884
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccccc2C#N)C1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-6-12(16)15(8-10)11-5-3-2-4-9(11)7-14/h2-5,10H,6,8H2,1H3
InChIKeySJEOOXIQNLGVGQ-UHFFFAOYSA-N
XLogP1.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694996
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
1-(2-cyanophenyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113191742
N-butan-2-yl-1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191706
methyl 1-(3-cyano-5-phenylfuran-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695010
methyl 1-[2-(1-hydroxyethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692598
N-(2-bromophenyl)-1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191852
1-(2-cyanophenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113191800

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694884) is methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccccc2C#N)C1.
What is the InChIKey of methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SJEOOXIQNLGVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)10-6-12(16)15(8-10)11-5-3-2-4-9(11)7-14/h2-5,10H,6,8H2,1H3.
What are the key properties of methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).