tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate

C21H28FNO7 — CID 76743059

IUPACtert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)C(O)C1OCCN(c2ccc(F)c(OC3CCOCC3)c2)C1=O
InChIInChI=1S/C21H28FNO7/c1-21(2,3)30-20(26)17(24)18-19(25)23(8-11-28-18)13-4-5-15(22)16(12-13)29-14-6-9-27-10-7-14/h4-5,12,14,17-18,24H,6-11H2,1-3H3
InChIKeyMCXZFCWQTZHWGR-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate

tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (PubChem CID 76743059) has the molecular formula C21H28FNO7 and a molecular weight of 425.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
PubChem CID76743059
Molecular FormulaC21H28FNO7
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Nametert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)C(O)C1OCCN(c2ccc(F)c(OC3CCOCC3)c2)C1=O
InChIInChI=1S/C21H28FNO7/c1-21(2,3)30-20(26)17(24)18-19(25)23(8-11-28-18)13-4-5-15(22)16(12-13)29-14-6-9-27-10-7-14/h4-5,12,14,17-18,24H,6-11H2,1-3H3
InChIKeyMCXZFCWQTZHWGR-UHFFFAOYSA-N
XLogP1.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181511
tert-butyl (2R)-2-[(2R)-4-[2-(difluoromethoxy)-5-fluorophenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 67222978
tert-butyl 2-hydroxy-2-[4-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 76717019
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290529
tert-butyl (2R)-2-[(2R)-4-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 154441536
tert-butyl (2R)-2-[(2R)-4-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181599
tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181990
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[(3S)-3-methoxypyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290546
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450
[1-[4-[4-fluoro-3-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl] acetate
CID 91354252
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (CID 76743059) is tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is CC(C)(C)OC(=O)C(O)C1OCCN(c2ccc(F)c(OC3CCOCC3)c2)C1=O.
What is the InChIKey of tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The InChIKey is MCXZFCWQTZHWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO7/c1-21(2,3)30-20(26)17(24)18-19(25)23(8-11-28-18)13-4-5-15(22)16(12-13)29-14-6-9-27-10-7-14/h4-5,12,14,17-18,24H,6-11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate has a molecular weight of 425.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-fluoro-3-(oxan-4-yloxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 76743059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).