tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane

C23H44N2O6 — CID 160782701

IUPACtert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCCC1C=O.CC(C)(C)OC(=O)N1CCCCC1CO
InChIInChI=1S/C11H21NO3.C11H19NO3.CH4/c2*1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;/h9,13H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;1H4
InChIKeySAUCRRCMIMVWEY-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane

tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane (PubChem CID 160782701) has the molecular formula C23H44N2O6 and a molecular weight of 444.61 g/mol. Its IUPAC name is tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
PubChem CID160782701
Molecular FormulaC23H44N2O6
Molecular Weight444.61 g/mol
Exact Mass444.32
IUPAC Nametert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCCC1C=O.CC(C)(C)OC(=O)N1CCCCC1CO
InChIInChI=1S/C11H21NO3.C11H19NO3.CH4/c2*1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;/h9,13H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;1H4
InChIKeySAUCRRCMIMVWEY-UHFFFAOYSA-N
XLogP4.38
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane (CID 160782701) is tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCCCC1C=O.CC(C)(C)OC(=O)N1CCCCC1CO.
What is the InChIKey of tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
The InChIKey is SAUCRRCMIMVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C11H19NO3.CH4/c2*1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;/h9,13H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;1H4.
What are the key properties of tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane?
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane has a molecular weight of 444.61 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 160782701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).