3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea

C16H23N3O4 — CID 134714041

IUPAC3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C16H23N3O4/c1-18(2)16(22)17-10-14(21)19-8-9-23-13(11-20)15(19)12-6-4-3-5-7-12/h3-7,13,15,20H,8-11H2,1-2H3,(H,17,22)/t13-,15-/m1/s1
InChIKeyZFIVZXBYYYAKAP-UKRRQHHQSA-N
MW321.38 g/mol
LogP0.22
Rot. Bonds4

About 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea

3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea (PubChem CID 134714041) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea
PubChem CID134714041
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C16H23N3O4/c1-18(2)16(22)17-10-14(21)19-8-9-23-13(11-20)15(19)12-6-4-3-5-7-12/h3-7,13,15,20H,8-11H2,1-2H3,(H,17,22)/t13-,15-/m1/s1
InChIKeyZFIVZXBYYYAKAP-UKRRQHHQSA-N
XLogP0.22
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]acetamide
CID 134695894
2-[cyclopentyl(methyl)amino]-1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]ethanone
CID 134704253
1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 134708065
[2-oxo-2-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethyl]urea
CID 155493453
1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea
CID 155505891
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]ethanone
CID 134714534
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 155492694
N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethoxy]phenyl]propanamide
CID 134705614
N-[4-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 134698892
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(2-morpholin-4-ylphenyl)methanone
CID 134713318
1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 134712444
(2-fluoro-6-methylphenyl)-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 155916065

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea (CID 134714041) is 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea is CN(C)C(=O)NCC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1.
What is the InChIKey of 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea?
The InChIKey is ZFIVZXBYYYAKAP-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-18(2)16(22)17-10-14(21)19-8-9-23-13(11-20)15(19)12-6-4-3-5-7-12/h3-7,13,15,20H,8-11H2,1-2H3,(H,17,22)/t13-,15-/m1/s1.
What are the key properties of 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea?
3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea has a molecular weight of 321.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea is sourced from PubChem (CID 134714041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).