tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

C12H19NO5 — CID 11414208

IUPACtert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)OC1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-10(14)13-7-5-6-9(8-13)17-11(15)16-4/h5-6,9H,7-8H2,1-4H3
InChIKeyZKFFWKQHAIJPBI-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11414208) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11414208
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nametert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)OC1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-10(14)13-7-5-6-9(8-13)17-11(15)16-4/h5-6,9H,7-8H2,1-4H3
InChIKeyZKFFWKQHAIJPBI-UHFFFAOYSA-N
XLogP1.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11414208) is tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)OC1C=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZKFFWKQHAIJPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-10(14)13-7-5-6-9(8-13)17-11(15)16-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11414208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).