tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate

C22H40N2O6 — CID 160752889

IUPACtert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
SMILESCC1CC(=O)CCN1C(=O)OC(C)(C)C.CC1CC(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3.C11H19NO3/c2*1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3;8H,5-7H2,1-4H3
InChIKeyRXBDEOYOIJJDTK-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.74
Rot. Bonds

About tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate

tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 160752889) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
PubChem CID160752889
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Nametert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
SMILESCC1CC(=O)CCN1C(=O)OC(C)(C)C.CC1CC(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3.C11H19NO3/c2*1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3;8H,5-7H2,1-4H3
InChIKeyRXBDEOYOIJJDTK-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
CID 159671594
CID 159671594
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopiperidine-1-carboxylate
CID 141148809
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl 2-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 174717068
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate (CID 160752889) is tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate is CC1CC(=O)CCN1C(=O)OC(C)(C)C.CC1CC(O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate?
The InChIKey is RXBDEOYOIJJDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C11H19NO3/c2*1-8-7-9(13)5-6-12(8)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-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate?
tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 3.74, 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-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 160752889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).