ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride

C8H13ClN2O2 — CID 154814329

IUPACethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1(C#N)CCNC1.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-2-12-7(11)8(5-9)3-4-10-6-8;/h10H,2-4,6H2,1H3;1H
InChIKeyARYVAWNIMKWKPP-UHFFFAOYSA-N
MW204.66 g/mol
LogP0.47
Rot. Bonds2

About ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride

ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride (PubChem CID 154814329) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
PubChem CID154814329
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Nameethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1(C#N)CCNC1.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-2-12-7(11)8(5-9)3-4-10-6-8;/h10H,2-4,6H2,1H3;1H
InChIKeyARYVAWNIMKWKPP-UHFFFAOYSA-N
XLogP0.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
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ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
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ethyl 3-fluoropiperidine-3-carboxylate;hydrochloride
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ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
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ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
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ethyl 4-acetylpiperidine-4-carboxylate
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ethyl 4-acetylpiperidine-4-carboxylate;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride (CID 154814329) is ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride is CCOC(=O)C1(C#N)CCNC1.Cl.
What is the InChIKey of ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is ARYVAWNIMKWKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-2-12-7(11)8(5-9)3-4-10-6-8;/h10H,2-4,6H2,1H3;1H.
What are the key properties of ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride?
ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyanopyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 154814329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).