methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate

C12H10N4O3 — CID 168694037

IUPACmethyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(CC#N)=C(C#N)C#N)C1
InChIInChI=1S/C12H10N4O3/c1-19-12(18)8-4-11(17)16(7-8)10(2-3-13)9(5-14)6-15/h8H,2,4,7H2,1H3
InChIKeySUICLBWCMQZUPG-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.22
Rot. Bonds3

About methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate

methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate (PubChem CID 168694037) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate
PubChem CID168694037
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Namemethyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(C(CC#N)=C(C#N)C#N)C1
InChIInChI=1S/C12H10N4O3/c1-19-12(18)8-4-11(17)16(7-8)10(2-3-13)9(5-14)6-15/h8H,2,4,7H2,1H3
InChIKeySUICLBWCMQZUPG-UHFFFAOYSA-N
XLogP0.22
TPSA117.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-2-oxopyrrolidin-1-yl)prop-1-ene-1,1,3-tricarbonitrile
CID 168702821
S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168705888
methyl (3S)-1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 42579819
methyl 1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694060
methyl 1-(2-methylprop-2-enyl)-5-oxopyrrolidine-3-carboxylate
CID 168693022
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
7-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168694097
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
methyl (3R)-1-tert-butyl-5-oxopyrrolidine-3-carboxylate
CID 92755216
methyl 1-(3-hydroxy-2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate
CID 168692968
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101
methyl 5-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxylate
CID 168694070

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate (CID 168694037) is methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(C(CC#N)=C(C#N)C#N)C1.
What is the InChIKey of methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate?
The InChIKey is SUICLBWCMQZUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-19-12(18)8-4-11(17)16(7-8)10(2-3-13)9(5-14)6-15/h8H,2,4,7H2,1H3.
What are the key properties of methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate?
methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 258.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 168694037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).