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

C18H19F6NO5 — CID 58181395

IUPACtert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H19F6NO5/c1-16(2,3)30-15(28)12(26)13-14(27)25(4-5-29-13)11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12-13,26H,4-5H2,1-3H3/t12-,13-/m1/s1
InChIKeyHOZYUBOANMLXGT-CHWSQXEVSA-N
MW443.34 g/mol
LogP3.16
Rot. Bonds3

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

tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (PubChem CID 58181395) has the molecular formula C18H19F6NO5 and a molecular weight of 443.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
PubChem CID58181395
Molecular FormulaC18H19F6NO5
Molecular Weight443.34 g/mol
Exact Mass443.12
IUPAC Nametert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H19F6NO5/c1-16(2,3)30-15(28)12(26)13-14(27)25(4-5-29-13)11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12-13,26H,4-5H2,1-3H3/t12-,13-/m1/s1
InChIKeyHOZYUBOANMLXGT-CHWSQXEVSA-N
XLogP3.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (CID 58181395) is tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The InChIKey is HOZYUBOANMLXGT-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19F6NO5/c1-16(2,3)30-15(28)12(26)13-14(27)25(4-5-29-13)11-7-9(17(19,20)21)6-10(8-11)18(22,23)24/h6-8,12-13,26H,4-5H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate has a molecular weight of 443.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 58181395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).