tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate

C11H21NO4 — CID 175950110

IUPACtert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
SMILESCC1[C@@H](CO)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-8-9(7-13)15-6-5-12(8)10(14)16-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m1/s1
InChIKeyNLDSEDHZZRZVFC-YGPZHTELSA-N
MW231.29 g/mol
LogP1.00
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate (PubChem CID 175950110) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
PubChem CID175950110
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
SMILESCC1[C@@H](CO)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-8-9(7-13)15-6-5-12(8)10(14)16-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m1/s1
InChIKeyNLDSEDHZZRZVFC-YGPZHTELSA-N
XLogP1.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012
(1R,6S,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxa-5-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 124931795
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (4aR,7aS)-6-oxo-2,3,4a,5,7,7a-hexahydrocyclopenta[b][1,4]oxazine-4-carboxylate
CID 162341137
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
tert-butyl (4aS,7S,7aS)-7-hydroxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxylate
CID 71305956
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate (CID 175950110) is tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate is CC1[C@@H](CO)OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate?
The InChIKey is NLDSEDHZZRZVFC-YGPZHTELSA-N. The full InChI is InChI=1S/C11H21NO4/c1-8-9(7-13)15-6-5-12(8)10(14)16-11(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate is sourced from PubChem (CID 175950110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).