(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid

C23H33NO8 — CID 67222238

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(=O)O[C@@](C(=O)O)([C@H]1OCCN(c2ccccc2OCCC(C)(C)O)C1=O)C(C)(C)C
InChIInChI=1S/C23H33NO8/c1-15(25)32-23(20(27)28,21(2,3)4)18-19(26)24(12-14-31-18)16-9-7-8-10-17(16)30-13-11-22(5,6)29/h7-10,18,29H,11-14H2,1-6H3,(H,27,28)/t18-,23+/m0/s1
InChIKeyRFMCTYYTOZSXGU-FDDCHVKYSA-N
MW451.52 g/mol
LogP2.39
Rot. Bonds8

About (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid

(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 67222238) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid
PubChem CID67222238
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(=O)O[C@@](C(=O)O)([C@H]1OCCN(c2ccccc2OCCC(C)(C)O)C1=O)C(C)(C)C
InChIInChI=1S/C23H33NO8/c1-15(25)32-23(20(27)28,21(2,3)4)18-19(26)24(12-14-31-18)16-9-7-8-10-17(16)30-13-11-22(5,6)29/h7-10,18,29H,11-14H2,1-6H3,(H,27,28)/t18-,23+/m0/s1
InChIKeyRFMCTYYTOZSXGU-FDDCHVKYSA-N
XLogP2.39
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(3,3-dimethylbutanoyloxy)-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid
CID 67032905
(2R)-N-(1-amino-2H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 123292220
(3R)-4-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-3-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-4-oxobutanoic acid
CID 67223193
4-(2-ethoxyphenyl)-2-(hydroxymethyl)morpholin-3-one
CID 117008644
(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67032874
[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 18978767
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
1-(2-methoxyphenyl)-4-(2-phenylmorpholine-4-carbonyl)pyrrolidin-2-one
CID 134040096
1-[2-(2-methylpropoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 54792456
(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
CID 130415390
4-[2-(aminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361112
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid (CID 67222238) is (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid is CC(=O)O[C@@](C(=O)O)([C@H]1OCCN(c2ccccc2OCCC(C)(C)O)C1=O)C(C)(C)C.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is RFMCTYYTOZSXGU-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H33NO8/c1-15(25)32-23(20(27)28,21(2,3)4)18-19(26)24(12-14-31-18)16-9-7-8-10-17(16)30-13-11-22(5,6)29/h7-10,18,29H,11-14H2,1-6H3,(H,27,28)/t18-,23+/m0/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 451.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(2R)-4-[2-(3-hydroxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67222238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).