tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate

C13H25NO4 — CID 169228635

IUPACtert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1
InChIInChI=1S/C13H25NO4/c1-9(2)11-7-14(6-10(8-15)17-11)12(16)18-13(3,4)5/h9-11,15H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyHENBQKWYLGNJPH-QWRGUYRKSA-N
MW259.35 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate

tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate (PubChem CID 169228635) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
PubChem CID169228635
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1
InChIInChI=1S/C13H25NO4/c1-9(2)11-7-14(6-10(8-15)17-11)12(16)18-13(3,4)5/h9-11,15H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyHENBQKWYLGNJPH-QWRGUYRKSA-N
XLogP1.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 163209490
tert-butyl 2,2-dimethyl-6-propan-2-ylmorpholine-4-carboxylate
CID 171593485
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 175205474
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,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl (2S)-2-ethyl-6-methylmorpholine-4-carboxylate
CID 135742569
tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate (CID 169228635) is tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate is CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1.
What is the InChIKey of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate?
The InChIKey is HENBQKWYLGNJPH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)11-7-14(6-10(8-15)17-11)12(16)18-13(3,4)5/h9-11,15H,6-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate?
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate is sourced from PubChem (CID 169228635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).