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

C11H17NO4 — CID 126690558

IUPACtert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(OC=O)C1
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-6-4-5-9(7-12)15-8-13/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCASDPZUITFAZAX-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds2

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

tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 126690558) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID126690558
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(OC=O)C1
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-6-4-5-9(7-12)15-8-13/h4-5,8-9H,6-7H2,1-3H3
InChIKeyCASDPZUITFAZAX-UHFFFAOYSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 126690558) is tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC(OC=O)C1.
What is the InChIKey of tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CASDPZUITFAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-6-4-5-9(7-12)15-8-13/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyloxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 126690558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).