tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

C21H38N2O6 — CID 160805551

IUPACtert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21NO3.C10H17NO3/c1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h14H,5-8H2,1-4H3;4-7H2,1-3H3
InChIKeySDQGCFGJZFLMHM-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.35
Rot. Bonds

About tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (PubChem CID 160805551) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
PubChem CID160805551
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Nametert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21NO3.C10H17NO3/c1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h14H,5-8H2,1-4H3;4-7H2,1-3H3
InChIKeySDQGCFGJZFLMHM-UHFFFAOYSA-N
XLogP3.35
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (CID 160805551) is tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
The InChIKey is SDQGCFGJZFLMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C10H17NO3/c1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h14H,5-8H2,1-4H3;4-7H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate has a molecular weight of 414.54 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 160805551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).