(2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid

C17H16F3NO9 — CID 67221290

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C17H16F3NO9/c1-8(22)29-13(15(24)25)12-14(23)21(5-6-28-12)11-4-3-9(30-17(18,19)20)7-10(11)16(26)27-2/h3-4,7,12-13H,5-6H2,1-2H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyVZDDBJJORSVSLI-CHWSQXEVSA-N
MW435.31 g/mol
LogP1.12
Rot. Bonds6

About (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 67221290) has the molecular formula C17H16F3NO9 and a molecular weight of 435.31 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID67221290
Molecular FormulaC17H16F3NO9
Molecular Weight435.31 g/mol
Exact Mass435.08
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCOC(=O)c1cc(OC(F)(F)F)ccc1N1CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C1=O
InChIInChI=1S/C17H16F3NO9/c1-8(22)29-13(15(24)25)12-14(23)21(5-6-28-12)11-4-3-9(30-17(18,19)20)7-10(11)16(26)27-2/h3-4,7,12-13H,5-6H2,1-2H3,(H,24,25)/t12-,13-/m1/s1
InChIKeyVZDDBJJORSVSLI-CHWSQXEVSA-N
XLogP1.12
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid (CID 67221290) is (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid is COC(=O)c1cc(OC(F)(F)F)ccc1N1CCO[C@H]([C@@H](OC(C)=O)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is VZDDBJJORSVSLI-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H16F3NO9/c1-8(22)29-13(15(24)25)12-14(23)21(5-6-28-12)11-4-3-9(30-17(18,19)20)7-10(11)16(26)27-2/h3-4,7,12-13H,5-6H2,1-2H3,(H,24,25)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 435.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(2R)-4-[2-methoxycarbonyl-4-(trifluoromethoxy)phenyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 67221290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).