tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate

C16H27NO6 — CID 86719232

IUPACtert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
SMILESCC(=O)OCC1(COC(C)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO6/c1-12(18)21-10-16(11-22-13(2)19)6-8-17(9-7-16)14(20)23-15(3,4)5/h6-11H2,1-5H3
InChIKeyPTHJOXDJIFJLHM-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate

tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate (PubChem CID 86719232) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
PubChem CID86719232
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
SMILESCC(=O)OCC1(COC(C)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27NO6/c1-12(18)21-10-16(11-22-13(2)19)6-8-17(9-7-16)14(20)23-15(3,4)5/h6-11H2,1-5H3
InChIKeyPTHJOXDJIFJLHM-UHFFFAOYSA-N
XLogP2.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-(3-methylbut-2-enyl) 4-methylpiperidine-1,4-dicarboxylate
CID 175346524
tert-butyl 4-(aminomethyl)-4-(cyclobutylmethyl)piperidine-1-carboxylate
CID 86276705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate (CID 86719232) is tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate is CC(=O)OCC1(COC(C)=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate?
The InChIKey is PTHJOXDJIFJLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-12(18)21-10-16(11-22-13(2)19)6-8-17(9-7-16)14(20)23-15(3,4)5/h6-11H2,1-5H3.
What are the key properties of tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate?
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86719232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).