sodium 1-prop-2-enoylpiperidine-4-carboxylate

C9H12NNaO3 — CID 71756778

IUPACsodium 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C9H13NO3.Na/c1-2-8(11)10-5-3-7(4-6-10)9(12)13;/h2,7H,1,3-6H2,(H,12,13);/q;+1/p-1
InChIKeyZKHKNPJXQZZEAI-UHFFFAOYSA-M
MW205.19 g/mol
LogP-3.84
Rot. Bonds2

About sodium 1-prop-2-enoylpiperidine-4-carboxylate

sodium 1-prop-2-enoylpiperidine-4-carboxylate (PubChem CID 71756778) has the molecular formula C9H12NNaO3 and a molecular weight of 205.19 g/mol. Its IUPAC name is sodium 1-prop-2-enoylpiperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-prop-2-enoylpiperidine-4-carboxylate
PubChem CID71756778
Molecular FormulaC9H12NNaO3
Molecular Weight205.19 g/mol
Exact Mass205.07
IUPAC Namesodium 1-prop-2-enoylpiperidine-4-carboxylate
SMILESC=CC(=O)N1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C9H13NO3.Na/c1-2-8(11)10-5-3-7(4-6-10)9(12)13;/h2,7H,1,3-6H2,(H,12,13);/q;+1/p-1
InChIKeyZKHKNPJXQZZEAI-UHFFFAOYSA-M
XLogP-3.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 5-3.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 1-prop-2-enoylpiperidine-4-carboxylate?
The IUPAC name of sodium 1-prop-2-enoylpiperidine-4-carboxylate (CID 71756778) is sodium 1-prop-2-enoylpiperidine-4-carboxylate.
What is the SMILES notation for sodium 1-prop-2-enoylpiperidine-4-carboxylate?
The canonical SMILES for sodium 1-prop-2-enoylpiperidine-4-carboxylate is C=CC(=O)N1CCC(C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 1-prop-2-enoylpiperidine-4-carboxylate?
The InChIKey is ZKHKNPJXQZZEAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO3.Na/c1-2-8(11)10-5-3-7(4-6-10)9(12)13;/h2,7H,1,3-6H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1-prop-2-enoylpiperidine-4-carboxylate?
sodium 1-prop-2-enoylpiperidine-4-carboxylate has a molecular weight of 205.19 g/mol, XLogP of -3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-prop-2-enoylpiperidine-4-carboxylate is sourced from PubChem (CID 71756778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).