5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one

C16H25N3O5 — CID 72919936

IUPAC5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)c3cc(=O)[nH]o3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C16H25N3O5/c1-10-4-18(5-11(2)23-10)6-12-7-19(8-13(12)9-20)16(22)14-3-15(21)17-24-14/h3,10-13,20H,4-9H2,1-2H3,(H,17,21)/t10-,11+,12-,13-/m1/s1
InChIKeyXQCXNCAJRYOFDB-YVECIDJPSA-N
MW339.39 g/mol
LogP-0.24
Rot. Bonds4

About 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one

5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one (PubChem CID 72919936) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one
PubChem CID72919936
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)c3cc(=O)[nH]o3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C16H25N3O5/c1-10-4-18(5-11(2)23-10)6-12-7-19(8-13(12)9-20)16(22)14-3-15(21)17-24-14/h3,10-13,20H,4-9H2,1-2H3,(H,17,21)/t10-,11+,12-,13-/m1/s1
InChIKeyXQCXNCAJRYOFDB-YVECIDJPSA-N
XLogP-0.24
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-methylazetidine-1-carbonyl)-1,2-oxazol-3-one
CID 130718592
[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 70761278
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
4-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-ethylpyridin-2-one
CID 70707207
1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 133113689
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
(5-chlorothiophen-2-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70779496
1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 133118880
(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 72878889
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 156605308
3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 72929038
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 133132019

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one (CID 72919936) is 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one is C[C@@H]1CN(C[C@@H]2CN(C(=O)c3cc(=O)[nH]o3)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one?
The InChIKey is XQCXNCAJRYOFDB-YVECIDJPSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-10-4-18(5-11(2)23-10)6-12-7-19(8-13(12)9-20)16(22)14-3-15(21)17-24-14/h3,10-13,20H,4-9H2,1-2H3,(H,17,21)/t10-,11+,12-,13-/m1/s1.
What are the key properties of 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one?
5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one has a molecular weight of 339.39 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazol-3-one is sourced from PubChem (CID 72919936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).