tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate

C20H21F6NO6 — CID 87243623

IUPACtert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)OC(C(=O)OC(C)(C)C)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H21F6NO6/c1-10(28)32-15(17(30)33-18(2,3)4)14-16(29)27(5-6-31-14)13-8-11(19(21,22)23)7-12(9-13)20(24,25)26/h7-9,14-15H,5-6H2,1-4H3/t14-,15?/m1/s1
InChIKeyPILUXMIPTOOZKO-GICMACPYSA-N
MW485.38 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate

tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate (PubChem CID 87243623) has the molecular formula C20H21F6NO6 and a molecular weight of 485.38 g/mol. Its IUPAC name is tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
PubChem CID87243623
Molecular FormulaC20H21F6NO6
Molecular Weight485.38 g/mol
Exact Mass485.13
IUPAC Nametert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
SMILESCC(=O)OC(C(=O)OC(C)(C)C)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H21F6NO6/c1-10(28)32-15(17(30)33-18(2,3)4)14-16(29)27(5-6-31-14)13-8-11(19(21,22)23)7-12(9-13)20(24,25)26/h7-9,14-15H,5-6H2,1-4H3/t14-,15?/m1/s1
InChIKeyPILUXMIPTOOZKO-GICMACPYSA-N
XLogP3.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate?
The IUPAC name of tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate (CID 87243623) is tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate is CC(=O)OC(C(=O)OC(C)(C)C)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate?
The InChIKey is PILUXMIPTOOZKO-GICMACPYSA-N. The full InChI is InChI=1S/C20H21F6NO6/c1-10(28)32-15(17(30)33-18(2,3)4)14-16(29)27(5-6-31-14)13-8-11(19(21,22)23)7-12(9-13)20(24,25)26/h7-9,14-15H,5-6H2,1-4H3/t14-,15?/m1/s1.
What are the key properties of tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate?
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 485.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 87243623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).