methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate

C12H23NO3 — CID 30031209

IUPACmethyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate
SMILESCC[C@@](C)(C(=O)OC)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H23NO3/c1-6-12(4,11(14)15-5)13-7-9(2)16-10(3)8-13/h9-10H,6-8H2,1-5H3/t9-,10-,12-/m0/s1
InChIKeyIUOXSJDTMHVUNH-NHCYSSNCSA-N
MW229.32 g/mol
LogP1.44
Rot. Bonds3

About methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate

methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate (PubChem CID 30031209) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate
PubChem CID30031209
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate
SMILESCC[C@@](C)(C(=O)OC)N1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H23NO3/c1-6-12(4,11(14)15-5)13-7-9(2)16-10(3)8-13/h9-10H,6-8H2,1-5H3/t9-,10-,12-/m0/s1
InChIKeyIUOXSJDTMHVUNH-NHCYSSNCSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate (CID 30031209) is methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate is CC[C@@](C)(C(=O)OC)N1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate?
The InChIKey is IUOXSJDTMHVUNH-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-12(4,11(14)15-5)13-7-9(2)16-10(3)8-13/h9-10H,6-8H2,1-5H3/t9-,10-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate?
methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbutanoate is sourced from PubChem (CID 30031209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).