ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C14H18N4O2 — CID 541533

IUPACethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCC2
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)13-12(16-9-17(2)3)10(8-15)11-6-5-7-18(11)13/h9H,4-7H2,1-3H3/b16-9+
InChIKeyRBLCIXVAJBLFTE-CXUHLZMHSA-N
MW274.32 g/mol
LogP1.70
Rot. Bonds4

About ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate

ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 541533) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID541533
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCC2
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)13-12(16-9-17(2)3)10(8-15)11-6-5-7-18(11)13/h9H,4-7H2,1-3H3/b16-9+
InChIKeyRBLCIXVAJBLFTE-CXUHLZMHSA-N
XLogP1.70
TPSA70.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 541533) is ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate is CCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCC2.
What is the InChIKey of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is RBLCIXVAJBLFTE-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-20-14(19)13-12(16-9-17(2)3)10(8-15)11-6-5-7-18(11)13/h9H,4-7H2,1-3H3/b16-9+.
What are the key properties of ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 541533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).