tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

C22H40N2O6 — CID 158863203

IUPACtert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1=O.CC1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C11H21NO3.C11H19NO3/c2*1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3;8H,5-7H2,1-4H3
InChIKeyJAXDDGYTXNIAAK-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.46
Rot. Bonds

About tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 158863203) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate
PubChem CID158863203
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Nametert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1=O.CC1CN(C(=O)OC(C)(C)C)CCC1O
InChIInChI=1S/C11H21NO3.C11H19NO3/c2*1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3;8H,5-7H2,1-4H3
InChIKeyJAXDDGYTXNIAAK-UHFFFAOYSA-N
XLogP3.46
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-((4-hydroxypiperidin-1-yl)methyl)piperidine-1-carboxylate
CID 135396421
tert-butyl (3R,4S)-4-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl (3S,4R)-4-hydroxy-3-(trifluoromethyl)piperidine-1-carboxylate
CID 176470388
Tert-butyl 4-[2-(3-ethyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11566556
Tert-butyl 4-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11609811
Tert-butyl 4-[2-(4-hydroxy-3-propan-2-ylpiperidin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
CID 11696343
tert-Butyl 4-(2-(4-hydroxypiperidin-1-yl)-2-oxoethyl)piperidine-1-carboxylate
CID 20792751
Tert-butyl 4-[2-(4-carboxyoxypiperidin-1-yl)ethyl]piperidine-1-carboxylate
CID 22362415
[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 4-oxopiperidine-1-carboxylate
CID 67550729
Ethyl 4-hydroxypiperidine-1-carboxylate;ethyl 4-methoxypiperidine-1-carboxylate
CID 68720526
Tert-butyl 4-oxopiperidine-1-carboxylate;4-hydroxypiperidine-1-carboxylic acid
CID 69573764
CID 69708664
CID 69708664
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 70289537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate (CID 158863203) is tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1=O.CC1CN(C(=O)OC(C)(C)C)CCC1O.
What is the InChIKey of tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is JAXDDGYTXNIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C11H19NO3/c2*1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3;8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 3.46, 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-3-methylpiperidine-1-carboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 158863203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).