sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate

C10H16NNaO3 — CID 23681093

IUPACsodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate
SMILESCO/C([O-])=C1\CN(C(C)C)CCC1=O.[Na+]
InChIInChI=1S/C10H17NO3.Na/c1-7(2)11-5-4-9(12)8(6-11)10(13)14-3;/h7,13H,4-6H2,1-3H3;/q;+1/p-1/b10-8+;
InChIKeyCVYJFNLXLCCHET-VRTOBVRTSA-M
MW221.23 g/mol
LogP-3.11
Rot. Bonds2

About sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate

sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate (PubChem CID 23681093) has the molecular formula C10H16NNaO3 and a molecular weight of 221.23 g/mol. Its IUPAC name is sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate.

Molecular Properties

Compound Namesodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate
PubChem CID23681093
Molecular FormulaC10H16NNaO3
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Namesodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate
SMILESCO/C([O-])=C1\CN(C(C)C)CCC1=O.[Na+]
InChIInChI=1S/C10H17NO3.Na/c1-7(2)11-5-4-9(12)8(6-11)10(13)14-3;/h7,13H,4-6H2,1-3H3;/q;+1/p-1/b10-8+;
InChIKeyCVYJFNLXLCCHET-VRTOBVRTSA-M
XLogP-3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate?
The IUPAC name of sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate (CID 23681093) is sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate.
What is the SMILES notation for sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate?
The canonical SMILES for sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate is CO/C([O-])=C1\CN(C(C)C)CCC1=O.[Na+].
What is the InChIKey of sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate?
The InChIKey is CVYJFNLXLCCHET-VRTOBVRTSA-M. The full InChI is InChI=1S/C10H17NO3.Na/c1-7(2)11-5-4-9(12)8(6-11)10(13)14-3;/h7,13H,4-6H2,1-3H3;/q;+1/p-1/b10-8+;.
What are the key properties of sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate?
sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate has a molecular weight of 221.23 g/mol, XLogP of -3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-methoxy-(4-oxo-1-propan-2-ylpiperidin-3-ylidene)methanolate is sourced from PubChem (CID 23681093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).