(2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid

C16H13F6NO6 — CID 58181384

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H13F6NO6/c1-7(24)29-12(14(26)27)11-13(25)23(2-3-28-11)10-5-8(15(17,18)19)4-9(6-10)16(20,21)22/h4-6,11-12H,2-3H2,1H3,(H,26,27)/t11-,12-/m1/s1
InChIKeyOVTQFZADSVGHDF-VXGBXAGGSA-N
MW429.27 g/mol
LogP2.47
Rot. Bonds4

About (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 58181384) has the molecular formula C16H13F6NO6 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID58181384
Molecular FormulaC16H13F6NO6
Molecular Weight429.27 g/mol
Exact Mass429.06
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C16H13F6NO6/c1-7(24)29-12(14(26)27)11-13(25)23(2-3-28-11)10-5-8(15(17,18)19)4-9(6-10)16(20,21)22/h4-6,11-12H,2-3H2,1H3,(H,26,27)/t11-,12-/m1/s1
InChIKeyOVTQFZADSVGHDF-VXGBXAGGSA-N
XLogP2.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-hydroxy-2-[4-(4-methylphenyl)-3-oxomorpholin-2-yl]acetate
CID 58181520
Ethyl 2-[4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]acetate
CID 54281327
2-[3-[4-Fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3-oxazolidin-5-yl]acetic acid
CID 54282191
(2R,3R)-2,3-diacetyloxy-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 57984501
(R)-tert-butyl 2-hydroxy-2-((R)-3-oxo-4-(4-(trifluoromethyl)phenyl)morpholin-2-yl)acetate
CID 58181382
tert-butyl (2R)-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181395
(R)-2-acetoxy-2-((R)-3-oxo-4-(4-(trifluoromethyl)phenyl)morpholin-2-yl)acetic acid
CID 58181429
(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58181484
tert-butyl (2R)-2-[(2R)-4-(4-fluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181490
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]acetate
CID 58181523
(2R)-2-acetyloxy-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
CID 58181576
tert-butyl (2R)-2-[(2R)-4-(3,5-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181619

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid (CID 58181384) is (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is OVTQFZADSVGHDF-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H13F6NO6/c1-7(24)29-12(14(26)27)11-13(25)23(2-3-28-11)10-5-8(15(17,18)19)4-9(6-10)16(20,21)22/h4-6,11-12H,2-3H2,1H3,(H,26,27)/t11-,12-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 429.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 58181384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).