methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate

C8H10N2O3 — CID 83846711

IUPACmethyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(C#N)C1C
InChIInChI=1S/C8H10N2O3/c1-5-6(3-9)7(11)4-10(5)8(12)13-2/h5-6H,4H2,1-2H3
InChIKeyXYDQOWGTDOGMLA-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.17
Rot. Bonds

About methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate

methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate (PubChem CID 83846711) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
PubChem CID83846711
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Namemethyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(C#N)C1C
InChIInChI=1S/C8H10N2O3/c1-5-6(3-9)7(11)4-10(5)8(12)13-2/h5-6H,4H2,1-2H3
InChIKeyXYDQOWGTDOGMLA-UHFFFAOYSA-N
XLogP0.17
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-cyano-2-methyl-4,5-dioxopiperidine-1-carboxylate
CID 176644891
methyl 3-cyano-4-oxopyrrolidine-1-carboxylate
CID 83846023
methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
CID 25198036
methyl 3-oxo-2-phenylazetidine-1-carboxylate
CID 15110746
tert-butyl (6S)-7-cyano-6-methyl-8-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 176798374
methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate
CID 83846725
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
methyl 2-cyanopiperazine-1-carboxylate
CID 79091281
methyl (3R)-5-cyano-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 93485983
methyl (1R)-1-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7039088
methyl 1,4-dimethyl-3-oxo-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 83848841
methyl 7-methyl-5-oxo-1,4-diazepane-1-carboxylate
CID 131131607

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate (CID 83846711) is methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate is COC(=O)N1CC(=O)C(C#N)C1C.
What is the InChIKey of methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate?
The InChIKey is XYDQOWGTDOGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-5-6(3-9)7(11)4-10(5)8(12)13-2/h5-6H,4H2,1-2H3.
What are the key properties of methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate?
methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 83846711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).