tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine

C27H53N3O7 — CID 159161932

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.COC1CCN(C(=O)OC(C)(C)C)CC1.COC1CCNCC1
InChIInChI=1S/C11H21NO3.C10H19NO3.C6H13NO/c1-11(2,3)15-10(13)12-7-5-9(14-4)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-8-6-2-4-7-5-3-6/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyKKPBHYIQMHHWKW-UHFFFAOYSA-N
MW531.74 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine

tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine (PubChem CID 159161932) has the molecular formula C27H53N3O7 and a molecular weight of 531.74 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine
PubChem CID159161932
Molecular FormulaC27H53N3O7
Molecular Weight531.74 g/mol
Exact Mass531.39
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.COC1CCN(C(=O)OC(C)(C)C)CC1.COC1CCNCC1
InChIInChI=1S/C11H21NO3.C10H19NO3.C6H13NO/c1-11(2,3)15-10(13)12-7-5-9(14-4)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-8-6-2-4-7-5-3-6/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;6-7H,2-5H2,1H3
InChIKeyKKPBHYIQMHHWKW-UHFFFAOYSA-N
XLogP3.80
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.74
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine;2,2,2-trifluoroacetaldehyde
CID 157656205
Tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate;3-fluoropiperidin-4-ol;methane;2,2,2-trifluoroacetic acid
CID 160887590
Tert-butyl 4-propoxypiperidine-1-carboxylate;piperidine
CID 21989989
{1-[2-(4-Hydroxy-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841294
{1-[(S)-2-(4-Hydroxy-piperidin-1-yl)-propyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841883
tert-butyl N-[1-[2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]carbamate
CID 66841885
Tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;4-methylpiperidin-4-ol;hydrochloride
CID 68849642
4-[1-[(2S)-butan-2-yl]piperidin-4-yl]oxypiperidine-1-carboxylic acid;tert-butyl 4-piperidin-4-yloxypiperidine-1-carboxylate
CID 69563625
Tert-butyl 4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate
CID 69860976
tert-butyl 4-(diethylaminomethyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(diethylaminomethyl)-4-methoxypiperidine-1-carboxylate;N-ethyl-N-[(4-methoxypiperidin-4-yl)methyl]ethanamine
CID 157253301
Tert-butyl 4-[(2-methylpropan-2-yl)oxy]piperidine-1-carboxylate;4-propan-2-yloxypiperidine
CID 157329417
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(iodomethyl)piperidine-1-carboxylate;piperidin-4-ylmethanol
CID 157524270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine (CID 159161932) is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine is CC(C)(C)OC(=O)N1CCC(O)CC1.COC1CCN(C(=O)OC(C)(C)C)CC1.COC1CCNCC1.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine?
The InChIKey is KKPBHYIQMHHWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C10H19NO3.C6H13NO/c1-11(2,3)15-10(13)12-7-5-9(14-4)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-8-6-2-4-7-5-3-6/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;6-7H,2-5H2,1H3.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine?
tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine has a molecular weight of 531.74 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-carboxylate;4-methoxypiperidine is sourced from PubChem (CID 159161932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).