methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate

C12H11N3O3 — CID 168694996

IUPACmethyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncccc2C#N)C1
InChIInChI=1S/C12H11N3O3/c1-18-12(17)9-5-10(16)15(7-9)11-8(6-13)3-2-4-14-11/h2-4,9H,5,7H2,1H3
InChIKeyZWXLHMPBHZIURE-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.48
Rot. Bonds2

About methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694996) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694996
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncccc2C#N)C1
InChIInChI=1S/C12H11N3O3/c1-18-12(17)9-5-10(16)15(7-9)11-8(6-13)3-2-4-14-11/h2-4,9H,5,7H2,1H3
InChIKeyZWXLHMPBHZIURE-UHFFFAOYSA-N
XLogP0.48
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
1-(3-methoxycarbonyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690786
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl 1-(3-cyano-5-phenylfuran-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695010
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-methoxypyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693538
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl 1-[1-(4-bromophenyl)-4-cyanopyrazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168694933
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate (CID 168694996) is methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ncccc2C#N)C1.
What is the InChIKey of methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZWXLHMPBHZIURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-12(17)9-5-10(16)15(7-9)11-8(6-13)3-2-4-14-11/h2-4,9H,5,7H2,1H3.
What are the key properties of methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).