tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate

C22H42N2O8 — CID 167995374

IUPACtert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CO)O1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1
InChIInChI=1S/2C11H21NO4/c2*1-8-5-12(6-9(7-13)15-8)10(14)16-11(2,3)4/h2*8-9,13H,5-7H2,1-4H3/t2*8-,9-/m10/s1
InChIKeyMKZANSSETVVPRP-MFBWXLJUSA-N
MW462.58 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate

tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate (PubChem CID 167995374) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
PubChem CID167995374
Molecular FormulaC22H42N2O8
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Nametert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CO)O1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1
InChIInChI=1S/2C11H21NO4/c2*1-8-5-12(6-9(7-13)15-8)10(14)16-11(2,3)4/h2*8-9,13H,5-7H2,1-4H3/t2*8-,9-/m10/s1
InChIKeyMKZANSSETVVPRP-MFBWXLJUSA-N
XLogP2.01
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate (CID 167995374) is tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CO)O1.C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](CO)O1.
What is the InChIKey of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate?
The InChIKey is MKZANSSETVVPRP-MFBWXLJUSA-N. The full InChI is InChI=1S/2C11H21NO4/c2*1-8-5-12(6-9(7-13)15-8)10(14)16-11(2,3)4/h2*8-9,13H,5-7H2,1-4H3/t2*8-,9-/m10/s1.
What are the key properties of tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate?
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate is sourced from PubChem (CID 167995374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).