ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate

C9H15N3O2 — CID 69036454

IUPACethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N)(CC#N)C1
InChIInChI=1S/C9H15N3O2/c1-2-14-8(13)12-6-4-9(11,7-12)3-5-10/h2-4,6-7,11H2,1H3
InChIKeyWRRFNRWJSBGJTC-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.46
Rot. Bonds2

About ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate

ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate (PubChem CID 69036454) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate
PubChem CID69036454
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N)(CC#N)C1
InChIInChI=1S/C9H15N3O2/c1-2-14-8(13)12-6-4-9(11,7-12)3-5-10/h2-4,6-7,11H2,1H3
InChIKeyWRRFNRWJSBGJTC-UHFFFAOYSA-N
XLogP0.46
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate (CID 69036454) is ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N)(CC#N)C1.
What is the InChIKey of ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate?
The InChIKey is WRRFNRWJSBGJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-14-8(13)12-6-4-9(11,7-12)3-5-10/h2-4,6-7,11H2,1H3.
What are the key properties of ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate?
ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(cyanomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69036454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).