tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate

C12H23NO3 — CID 59277644

IUPACtert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@H](CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyVOQQCJIHTNEJEK-ZJUUUORDSA-N
MW229.32 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate

tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate (PubChem CID 59277644) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
PubChem CID59277644
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@H](CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyVOQQCJIHTNEJEK-ZJUUUORDSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
tert-butyl (2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carboxylate
CID 58332758
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl (2R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175579571
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate (CID 59277644) is tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate is C[C@@H]1CC[C@H](CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
The InChIKey is VOQQCJIHTNEJEK-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-5-6-10(8-14)7-13(9)11(15)16-12(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 59277644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).