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

C17H21FN2O6 — CID 58181614

IUPACtert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccc(F)nc2)C1=O
InChIInChI=1S/C17H21FN2O6/c1-10(21)25-14(16(23)26-17(2,3)4)13-15(22)20(7-8-24-13)11-5-6-12(18)19-9-11/h5-6,9,13-14H,7-8H2,1-4H3/t13-,14-/m1/s1
InChIKeyXSMZLEMSCWGEBD-ZIAGYGMSSA-N
MW368.36 g/mol
LogP1.23
Rot. Bonds4

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

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate (PubChem CID 58181614) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
PubChem CID58181614
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Nametert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccc(F)nc2)C1=O
InChIInChI=1S/C17H21FN2O6/c1-10(21)25-14(16(23)26-17(2,3)4)13-15(22)20(7-8-24-13)11-5-6-12(18)19-9-11/h5-6,9,13-14H,7-8H2,1-4H3/t13-,14-/m1/s1
InChIKeyXSMZLEMSCWGEBD-ZIAGYGMSSA-N
XLogP1.23
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 51.23
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-(6-fluoro-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-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
CID 58181967
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
(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
methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243342
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[1-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-oxomorpholin-2-yl]acetate
CID 154441529
[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-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181985
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
tert-butyl (2R)-2-ethoxy-2-[3-oxo-4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-isoindol-5-yl]morpholin-2-yl]acetate
CID 70225398

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate (CID 58181614) is tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate is CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@H]1OCCN(c2ccc(F)nc2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
The InChIKey is XSMZLEMSCWGEBD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-10(21)25-14(16(23)26-17(2,3)4)13-15(22)20(7-8-24-13)11-5-6-12(18)19-9-11/h5-6,9,13-14H,7-8H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate?
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate has a molecular weight of 368.36 g/mol, XLogP of 1.23, 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-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 58181614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).