methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate

C9H12N2O2 — CID 84657361

IUPACmethyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOC(=O)N1CCC2(CC2C#N)C1
InChIInChI=1S/C9H12N2O2/c1-13-8(12)11-3-2-9(6-11)4-7(9)5-10/h7H,2-4,6H2,1H3
InChIKeyFJOXIPZCYMZMRO-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.99
Rot. Bonds

About methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate

methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 84657361) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID84657361
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOC(=O)N1CCC2(CC2C#N)C1
InChIInChI=1S/C9H12N2O2/c1-13-8(12)11-3-2-9(6-11)4-7(9)5-10/h7H,2-4,6H2,1H3
InChIKeyFJOXIPZCYMZMRO-UHFFFAOYSA-N
XLogP0.99
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 144942251
methyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 84668362
methyl 4,4-dimethoxypiperidine-1-carboxylate
CID 84581625
methyl 3-amino-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 83907145
methyl 6-cyano-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 57156375
methyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130662307
methyl 3-(aminomethyl)-3-methoxypyrrolidine-1-carboxylate
CID 83907150
methyl 2-propan-2-yl-7-azaspiro[3.5]nonane-7-carboxylate
CID 71244313
methyl 3-amino-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83907147
methyl 4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 115269670
5-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5-azaspiro[2.3]hexane-2-carbonitrile
CID 170055314
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate (CID 84657361) is methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate is COC(=O)N1CCC2(CC2C#N)C1.
What is the InChIKey of methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is FJOXIPZCYMZMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-8(12)11-3-2-9(6-11)4-7(9)5-10/h7H,2-4,6H2,1H3.
What are the key properties of methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate?
methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 84657361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).