ethyl 1-cyano-3-propylcyclobutane-1-carboxylate

C11H17NO2 — CID 79559745

IUPACethyl 1-cyano-3-propylcyclobutane-1-carboxylate
SMILESCCCC1CC(C#N)(C(=O)OCC)C1
InChIInChI=1S/C11H17NO2/c1-3-5-9-6-11(7-9,8-12)10(13)14-4-2/h9H,3-7H2,1-2H3
InChIKeyJOYPAJWKIOCTOO-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.27
Rot. Bonds4

About ethyl 1-cyano-3-propylcyclobutane-1-carboxylate

ethyl 1-cyano-3-propylcyclobutane-1-carboxylate (PubChem CID 79559745) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 1-cyano-3-propylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-3-propylcyclobutane-1-carboxylate
PubChem CID79559745
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 1-cyano-3-propylcyclobutane-1-carboxylate
SMILESCCCC1CC(C#N)(C(=O)OCC)C1
InChIInChI=1S/C11H17NO2/c1-3-5-9-6-11(7-9,8-12)10(13)14-4-2/h9H,3-7H2,1-2H3
InChIKeyJOYPAJWKIOCTOO-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
1-cyano-3-propylcyclobutane-1-carboxylic acid
CID 65014143
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
CID 154814329
diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
CID 59254006
ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
CID 145050669
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759
ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
CID 124748876
ethyl 1-amino-3-cyanocyclopentane-1-carboxylate
CID 163217382
ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate
CID 15568429

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-3-propylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-cyano-3-propylcyclobutane-1-carboxylate (CID 79559745) is ethyl 1-cyano-3-propylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-cyano-3-propylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-cyano-3-propylcyclobutane-1-carboxylate is CCCC1CC(C#N)(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-cyano-3-propylcyclobutane-1-carboxylate?
The InChIKey is JOYPAJWKIOCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-9-6-11(7-9,8-12)10(13)14-4-2/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-cyano-3-propylcyclobutane-1-carboxylate?
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-3-propylcyclobutane-1-carboxylate is sourced from PubChem (CID 79559745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).