ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate

C12H22N2O2 — CID 58673091

IUPACethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate
SMILES[H]/N=C(\C(C)C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H22N2O2/c1-4-16-12(15)10-5-7-14(8-6-10)11(13)9(2)3/h9-10,13H,4-8H2,1-3H3/b13-11+
InChIKeyWSOHHBVUFMIAIN-ACCUITESSA-N
MW226.32 g/mol
LogP1.89
Rot. Bonds3

About ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate

ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate (PubChem CID 58673091) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate
PubChem CID58673091
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate
SMILES[H]/N=C(\C(C)C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H22N2O2/c1-4-16-12(15)10-5-7-14(8-6-10)11(13)9(2)3/h9-10,13H,4-8H2,1-3H3/b13-11+
InChIKeyWSOHHBVUFMIAIN-ACCUITESSA-N
XLogP1.89
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate (CID 58673091) is ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate is [H]/N=C(\C(C)C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate?
The InChIKey is WSOHHBVUFMIAIN-ACCUITESSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-16-12(15)10-5-7-14(8-6-10)11(13)9(2)3/h9-10,13H,4-8H2,1-3H3/b13-11+.
What are the key properties of ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate?
ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate is sourced from PubChem (CID 58673091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).