methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate

C11H18N2O2 — CID 171483993

IUPACmethyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1CCC2(CNC2)C1
InChIInChI=1S/C11H18N2O2/c1-15-10(14)3-2-5-13-6-4-11(9-13)7-12-8-11/h2-3,12H,4-9H2,1H3/b3-2+
InChIKeyKUCNHFOQOQGXCV-NSCUHMNNSA-N
MW210.28 g/mol
LogP0.01
Rot. Bonds3

About methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate

methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate (PubChem CID 171483993) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate
PubChem CID171483993
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate
SMILESCOC(=O)/C=C/CN1CCC2(CNC2)C1
InChIInChI=1S/C11H18N2O2/c1-15-10(14)3-2-5-13-6-4-11(9-13)7-12-8-11/h2-3,12H,4-9H2,1H3/b3-2+
InChIKeyKUCNHFOQOQGXCV-NSCUHMNNSA-N
XLogP0.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate (CID 171483993) is methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate is COC(=O)/C=C/CN1CCC2(CNC2)C1.
What is the InChIKey of methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate?
The InChIKey is KUCNHFOQOQGXCV-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-15-10(14)3-2-5-13-6-4-11(9-13)7-12-8-11/h2-3,12H,4-9H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate?
methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate has a molecular weight of 210.28 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,6-diazaspiro[3.4]octan-6-yl)but-2-enoate is sourced from PubChem (CID 171483993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).