1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate

C13H25N3O2 — CID 70521869

IUPAC1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate
SMILESC1CN2CCN12.CCOC(=O)C=C(C)N(C)CC
InChIInChI=1S/C9H17NO2.C4H8N2/c1-5-10(4)8(3)7-9(11)12-6-2;1-2-6-4-3-5(1)6/h7H,5-6H2,1-4H3;1-4H2
InChIKeyIAHVQASERRERTG-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.94
Rot. Bonds4

About 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate

1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate (PubChem CID 70521869) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate
PubChem CID70521869
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate
SMILESC1CN2CCN12.CCOC(=O)C=C(C)N(C)CC
InChIInChI=1S/C9H17NO2.C4H8N2/c1-5-10(4)8(3)7-9(11)12-6-2;1-2-6-4-3-5(1)6/h7H,5-6H2,1-4H3;1-4H2
InChIKeyIAHVQASERRERTG-UHFFFAOYSA-N
XLogP0.94
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetylene;ethyl (Z)-4-[ethyl(methyl)amino]-2-methylidenepent-3-enoate
CID 143740960
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-3-(dimethylamino)-3-ethoxyprop-2-enoate
CID 5364113
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-methyl-4-piperidin-1-ylbut-2-enoate
CID 59333090
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate?
The IUPAC name of 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate (CID 70521869) is 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate.
What is the SMILES notation for 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate?
The canonical SMILES for 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate is C1CN2CCN12.CCOC(=O)C=C(C)N(C)CC.
What is the InChIKey of 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate?
The InChIKey is IAHVQASERRERTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C4H8N2/c1-5-10(4)8(3)7-9(11)12-6-2;1-2-6-4-3-5(1)6/h7H,5-6H2,1-4H3;1-4H2.
What are the key properties of 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate?
1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate has a molecular weight of 255.36 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.0]hexane;ethyl 3-[ethyl(methyl)amino]but-2-enoate is sourced from PubChem (CID 70521869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).