tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate

C21H40N2O5 — CID 157480751

IUPACtert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate
SMILES[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1([2H])C.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C11H21NO2.C10H19NO3/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/i5D2,6D2,9D;4D2,5D2,8D
InChIKeyBWCZAXSDSWPEJJ-ZKBDHLKUSA-N
MW410.62 g/mol
LogP4.03
Rot. Bonds

About tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate

tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate (PubChem CID 157480751) has the molecular formula C21H40N2O5 and a molecular weight of 410.62 g/mol. Its IUPAC name is tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate
PubChem CID157480751
Molecular FormulaC21H40N2O5
Molecular Weight410.62 g/mol
Exact Mass410.36
IUPAC Nametert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate
SMILES[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1([2H])C.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1([2H])O
InChIInChI=1S/C11H21NO2.C10H19NO3/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/i5D2,6D2,9D;4D2,5D2,8D
InChIKeyBWCZAXSDSWPEJJ-ZKBDHLKUSA-N
XLogP4.03
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

rac-tert-butyl (3R,4S)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 68442778
rac-tert-butyl (3R,4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 69093057
Tert-butyl 4-hydroxy-3,5-dimethylpiperidine-1-carboxylate
CID 71634844
Tert-butyl 4-((4-hydroxypiperidin-1-yl)methyl)piperidine-1-carboxylate
CID 135396421
1,1-Dimethylethyl 4-hydroxy-3-methyl-1-piperidinecarboxylate
CID 51358491
2-Methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate
CID 59148808
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylic acid
CID 66802929
{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}methyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 129522003
Tert-butyl 4-[(4-ethylpiperidin-1-yl)-hydroxymethyl]-4-fluoropiperidine-1-carboxylate
CID 155470134
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroethoxymethyl)piperidine-1-carboxylate
CID 157712219
Tert-butyl 4-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 162434162
Tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-methylpiperidine-1-carboxylate
CID 164100659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate (CID 157480751) is tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate is [2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1([2H])C.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1([2H])O.
What is the InChIKey of tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate?
The InChIKey is BWCZAXSDSWPEJJ-ZKBDHLKUSA-N. The full InChI is InChI=1S/C11H21NO2.C10H19NO3/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/i5D2,6D2,9D;4D2,5D2,8D.
What are the key properties of tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate?
tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate has a molecular weight of 410.62 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3,4,5,5-pentadeuterio-4-hydroxypiperidine-1-carboxylate;tert-butyl 3,3,4,5,5-pentadeuterio-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 157480751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).