lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate

C12H19LiN2O3 — CID 142547771

IUPAClithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
SMILESCN(C)C/C=C/C(=O)N1CCC(C(=O)[O-])CC1.[Li+]
InChIInChI=1S/C12H20N2O3.Li/c1-13(2)7-3-4-11(15)14-8-5-10(6-9-14)12(16)17;/h3-4,10H,5-9H2,1-2H3,(H,16,17);/q;+1/p-1/b4-3+;
InChIKeyVYFOAWQBYBFLOR-BJILWQEISA-M
MW246.24 g/mol
LogP-3.90
Rot. Bonds4

About lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate

lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate (PubChem CID 142547771) has the molecular formula C12H19LiN2O3 and a molecular weight of 246.24 g/mol. Its IUPAC name is lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namelithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
PubChem CID142547771
Molecular FormulaC12H19LiN2O3
Molecular Weight246.24 g/mol
Exact Mass246.16
IUPAC Namelithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
SMILESCN(C)C/C=C/C(=O)N1CCC(C(=O)[O-])CC1.[Li+]
InChIInChI=1S/C12H20N2O3.Li/c1-13(2)7-3-4-11(15)14-8-5-10(6-9-14)12(16)17;/h3-4,10H,5-9H2,1-2H3,(H,16,17);/q;+1/p-1/b4-3+;
InChIKeyVYFOAWQBYBFLOR-BJILWQEISA-M
XLogP-3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-3.90
H-Bond Donors ≤ 50
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 lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate (CID 142547771) is lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate is CN(C)C/C=C/C(=O)N1CCC(C(=O)[O-])CC1.[Li+].
What is the InChIKey of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
The InChIKey is VYFOAWQBYBFLOR-BJILWQEISA-M. The full InChI is InChI=1S/C12H20N2O3.Li/c1-13(2)7-3-4-11(15)14-8-5-10(6-9-14)12(16)17;/h3-4,10H,5-9H2,1-2H3,(H,16,17);/q;+1/p-1/b4-3+;.
What are the key properties of lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate?
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate has a molecular weight of 246.24 g/mol, XLogP of -3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 142547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).