tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate

C12H23NO3 — CID 118006982

IUPACtert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-9-5-10(8-14)7-13(6-9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyBRLKLHUGTJLKAN-VHSXEESVSA-N
MW229.32 g/mol
LogP1.87
Rot. Bonds1

About tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate

tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate (PubChem CID 118006982) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
PubChem CID118006982
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@@H](CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H23NO3/c1-9-5-10(8-14)7-13(6-9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyBRLKLHUGTJLKAN-VHSXEESVSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,5S)-3-amino-5-methylpiperidine-1-carboxylate
CID 67986310
tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258
tert-butyl (1R,5R)-7-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 170075586
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R,5S)-3-acetyl-5-methylpiperidine-1-carboxylate
CID 178195276
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl 3-(cyclopropylmethylamino)-5-methylpiperidine-1-carboxylate
CID 83996404
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 163209490
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate (CID 118006982) is tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](CO)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate?
The InChIKey is BRLKLHUGTJLKAN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-5-10(8-14)7-13(6-9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate?
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).