methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate

C9H14N2O2 — CID 83846725

IUPACmethyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)C1C
InChIInChI=1S/C9H14N2O2/c1-7-8(3-5-10)4-6-11(7)9(12)13-2/h7-8H,3-4,6H2,1-2H3
InChIKeyMWWBIWHUIXUSRZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.38
Rot. Bonds1

About methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate

methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 83846725) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID83846725
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(CC#N)C1C
InChIInChI=1S/C9H14N2O2/c1-7-8(3-5-10)4-6-11(7)9(12)13-2/h7-8H,3-4,6H2,1-2H3
InChIKeyMWWBIWHUIXUSRZ-UHFFFAOYSA-N
XLogP1.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(cyanomethyl)-2-ethylpiperidine-1-carboxylate
CID 83848798
methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
CID 25198036
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058
methyl 2,4-dimethylpiperidine-1-carboxylate
CID 115643665
methyl (2S,4R)-2,4-dimethylpiperidine-1-carboxylate
CID 145048176
2-ethyl-1-methoxycarbonylpyrrolidine-3-carboxylic acid
CID 83848056
methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 83846711
2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
CID 105430088
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
methyl 2-(2-bromoacetyl)-3-methylpyrrolidine-1-carboxylate
CID 102784000

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate (CID 83846725) is methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate is COC(=O)N1CCC(CC#N)C1C.
What is the InChIKey of methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MWWBIWHUIXUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-8(3-5-10)4-6-11(7)9(12)13-2/h7-8H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate?
methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 83846725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).