tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate

C17H20F2N2O6 — CID 58181967

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cnc(F)c(F)c2)C1=O
InChIInChI=1S/C17H20F2N2O6/c1-9(22)26-13(16(24)27-17(2,3)4)12-15(23)21(5-6-25-12)10-7-11(18)14(19)20-8-10/h7-8,12-13H,5-6H2,1-4H3/t12-,13-/m1/s1
InChIKeyCMDRFSREVPJRLE-CHWSQXEVSA-N
MW386.35 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate (PubChem CID 58181967) has the molecular formula C17H20F2N2O6 and a molecular weight of 386.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
PubChem CID58181967
Molecular FormulaC17H20F2N2O6
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cnc(F)c(F)c2)C1=O
InChIInChI=1S/C17H20F2N2O6/c1-9(22)26-13(16(24)27-17(2,3)4)12-15(23)21(5-6-25-12)10-7-11(18)14(19)20-8-10/h7-8,12-13H,5-6H2,1-4H3/t12-,13-/m1/s1
InChIKeyCMDRFSREVPJRLE-CHWSQXEVSA-N
XLogP1.37
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
CID 58181614
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 58181770
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-oxomorpholin-2-yl]acetate
CID 67222320
methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243342
[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-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate
CID 154441529
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181985
(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid
CID 67223125
2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
CID 76717395
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
2-[4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]-2-hydroxy-N-[4-(5-oxo-4H-1,2,4-oxazaphosphol-3-yl)phenyl]acetamide
CID 90891462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate (CID 58181967) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2cnc(F)c(F)c2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
The InChIKey is CMDRFSREVPJRLE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20F2N2O6/c1-9(22)26-13(16(24)27-17(2,3)4)12-15(23)21(5-6-25-12)10-7-11(18)14(19)20-8-10/h7-8,12-13H,5-6H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate has a molecular weight of 386.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 58181967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).