tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate

C12H23NO4 — CID 118798712

IUPACtert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(C)(CO)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(16)13-6-5-9(15)12(4,7-13)8-14/h9,14-15H,5-8H2,1-4H3
InChIKeyIZJSVSAOBROXKU-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.99
Rot. Bonds1

About tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate

tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate (PubChem CID 118798712) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
PubChem CID118798712
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C(C)(CO)C1
InChIInChI=1S/C12H23NO4/c1-11(2,3)17-10(16)13-6-5-9(15)12(4,7-13)8-14/h9,14-15H,5-8H2,1-4H3
InChIKeyIZJSVSAOBROXKU-UHFFFAOYSA-N
XLogP0.99
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 124523455
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-3-methylpiperidine-1,3-dicarboxylate
CID 170959152
tert-butyl 3,4-dihydroxy-3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 171843084
tert-butyl (3R,4R)-3-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634045
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
CID 131141075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate (CID 118798712) is tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C(C)(CO)C1.
What is the InChIKey of tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate?
The InChIKey is IZJSVSAOBROXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)17-10(16)13-6-5-9(15)12(4,7-13)8-14/h9,14-15H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate?
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118798712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).