tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate

C13H23NO4 — CID 126663481

IUPACtert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(C=O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-7-5-6-13(8-14,9-15)10-17-4/h9H,5-8,10H2,1-4H3
InChIKeyCQUAHPSDQNOTNT-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate

tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 126663481) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate
PubChem CID126663481
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(C=O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-7-5-6-13(8-14,9-15)10-17-4/h9H,5-8,10H2,1-4H3
InChIKeyCQUAHPSDQNOTNT-UHFFFAOYSA-N
XLogP1.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate (CID 126663481) is tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate is COCC1(C=O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is CQUAHPSDQNOTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-7-5-6-13(8-14,9-15)10-17-4/h9H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate?
tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-3-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 126663481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).