ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C11H13N3O2 — CID 762536

IUPACethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)n2c1CCC2
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)9-7-4-3-5-14(7)8(6-12)10(9)13/h2-5,13H2,1H3
InChIKeyXUBUAGXQMBWLFY-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.06
Rot. Bonds2

About ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate

ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 762536) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID762536
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)n2c1CCC2
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)9-7-4-3-5-14(7)8(6-12)10(9)13/h2-5,13H2,1H3
InChIKeyXUBUAGXQMBWLFY-UHFFFAOYSA-N
XLogP1.06
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 762536) is ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CCOC(=O)c1c(N)c(C#N)n2c1CCC2.
What is the InChIKey of ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is XUBUAGXQMBWLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-16-11(15)9-7-4-3-5-14(7)8(6-12)10(9)13/h2-5,13H2,1H3.
What are the key properties of ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-cyano-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 762536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).