1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

C17H27N3O4 — CID 135109516

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C[C@@H]2CN(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)C[C@@H]2O)on1
InChIInChI=1S/C17H27N3O4/c1-11-4-15(24-18-11)5-14-8-19(9-16(14)21)10-17(22)20-6-12(2)23-13(3)7-20/h4,12-14,16,21H,5-10H2,1-3H3/t12-,13+,14-,16+/m1/s1
InChIKeyCERMHHFWVURHOY-CTASWTNQSA-N
MW337.42 g/mol
LogP0.45
Rot. Bonds4

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 135109516) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID135109516
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C[C@@H]2CN(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)C[C@@H]2O)on1
InChIInChI=1S/C17H27N3O4/c1-11-4-15(24-18-11)5-14-8-19(9-16(14)21)10-17(22)20-6-12(2)23-13(3)7-20/h4,12-14,16,21H,5-10H2,1-3H3/t12-,13+,14-,16+/m1/s1
InChIKeyCERMHHFWVURHOY-CTASWTNQSA-N
XLogP0.45
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone (CID 135109516) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1cc(C[C@@H]2CN(CC(=O)N3C[C@@H](C)O[C@@H](C)C3)C[C@@H]2O)on1.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CERMHHFWVURHOY-CTASWTNQSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11-4-15(24-18-11)5-14-8-19(9-16(14)21)10-17(22)20-6-12(2)23-13(3)7-20/h4,12-14,16,21H,5-10H2,1-3H3/t12-,13+,14-,16+/m1/s1.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 337.42 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135109516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).