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

C14H18N4O2 — CID 3260865

IUPACethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCC2
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-10-6-5-7-18(10)11(8-15)13(12)16-9-17(2)3/h9H,4-7H2,1-3H3/b16-9+
InChIKeyAKDZAYIELVVQEP-CXUHLZMHSA-N
MW274.32 g/mol
LogP1.70
Rot. Bonds4

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

ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 3260865) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID3260865
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCC2
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-10-6-5-7-18(10)11(8-15)13(12)16-9-17(2)3/h9H,4-7H2,1-3H3/b16-9+
InChIKeyAKDZAYIELVVQEP-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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Related Compounds

Ethyl 7-cyano-6-{[(dimethylamino)methylene]amino}-2,3-dihydro-1H-pyrrolizine-5-carboxylate
CID 541533
ethyl 6-amino-5-cyano-2,3-dihydro-1H-pyrrolizine-7-carboxylate
CID 762536
ethyl 2-amino-3-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-carboxylate
CID 16765264
ethyl 6-amino-7-cyano-2,3-dihydro-1H-pyrrolizine-5-carboxylate
CID 24014505
ethyl 4-thioxo-4,6,7,8-tetrahydro-3H-pyrimido[4,5-b]pyrrolizine-9-carboxylate
CID 900088
5-cyano-N-[(dimethylamino)methylene]-6-{[(dimethylamino)methylene]amino}-2,3-dihydro-1H-pyrrolizine-7-carboxamide
CID 7203859
Ethyl 2-amino-3-cyano-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 16765265
Methyl 4-cyano-3-(dimethylaminomethylideneamino)-5-ethyl-1-methylpyrrole-2-carboxylate
CID 69937732
ethyl 2-amino-3-carbamoyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 13764607
Methyl 3-cyano-2-(dimethylaminomethylideneamino)-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 23796654
methyl 2-amino-3-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-carboxylate
CID 24018858
ethyl 1-cyano-3-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-2-carboxylate
CID 24128462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 3260865) is ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CCOC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCC2.
What is the InChIKey of ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is AKDZAYIELVVQEP-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-20-14(19)12-10-6-5-7-18(10)11(8-15)13(12)16-9-17(2)3/h9H,4-7H2,1-3H3/b16-9+.
What are the key properties of ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
ethyl 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-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 3-cyano-2-(dimethylaminomethylideneamino)-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 3260865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).