tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate

C13H24N2O4 — CID 145274297

IUPACtert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1.[H]/N=C/OCC
InChIInChI=1S/C10H17NO3.C3H7NO/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-2-5-3-4/h4-7H2,1-3H3;3-4H,2H2,1H3/b;4-3+
InChIKeyGBGZLNOXIFXHEV-SCBDLNNBSA-N
MW272.34 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate

tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate (PubChem CID 145274297) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate.

Molecular Properties

Compound Nametert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate
PubChem CID145274297
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1.[H]/N=C/OCC
InChIInChI=1S/C10H17NO3.C3H7NO/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-2-5-3-4/h4-7H2,1-3H3;3-4H,2H2,1H3/b;4-3+
InChIKeyGBGZLNOXIFXHEV-SCBDLNNBSA-N
XLogP2.22
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate?
The IUPAC name of tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate (CID 145274297) is tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate.
What is the SMILES notation for tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate?
The canonical SMILES for tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate is CC(C)(C)OC(=O)N1CCCC(=O)C1.[H]/N=C/OCC.
What is the InChIKey of tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate?
The InChIKey is GBGZLNOXIFXHEV-SCBDLNNBSA-N. The full InChI is InChI=1S/C10H17NO3.C3H7NO/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-2-5-3-4/h4-7H2,1-3H3;3-4H,2H2,1H3/b;4-3+.
What are the key properties of tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate?
tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate has a molecular weight of 272.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxopiperidine-1-carboxylate;ethyl methanimidate is sourced from PubChem (CID 145274297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).