(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid

C19H21FN2O8 — CID 58181484

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(F)cc(C(=O)N3CCOCC3)c2)C1=O
InChIInChI=1S/C19H21FN2O8/c1-11(23)30-16(19(26)27)15-18(25)22(4-7-29-15)14-9-12(8-13(20)10-14)17(24)21-2-5-28-6-3-21/h8-10,15-16H,2-7H2,1H3,(H,26,27)/t15-,16-/m1/s1
InChIKeyJXCBEMISXPOJEW-HZPDHXFCSA-N
MW424.38 g/mol
LogP0.05
Rot. Bonds5

About (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 58181484) has the molecular formula C19H21FN2O8 and a molecular weight of 424.38 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID58181484
Molecular FormulaC19H21FN2O8
Molecular Weight424.38 g/mol
Exact Mass424.13
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(F)cc(C(=O)N3CCOCC3)c2)C1=O
InChIInChI=1S/C19H21FN2O8/c1-11(23)30-16(19(26)27)15-18(25)22(4-7-29-15)14-9-12(8-13(20)10-14)17(24)21-2-5-28-6-3-21/h8-10,15-16H,2-7H2,1H3,(H,26,27)/t15-,16-/m1/s1
InChIKeyJXCBEMISXPOJEW-HZPDHXFCSA-N
XLogP0.05
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid (CID 58181484) is (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(F)cc(C(=O)N3CCOCC3)c2)C1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is JXCBEMISXPOJEW-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H21FN2O8/c1-11(23)30-16(19(26)27)15-18(25)22(4-7-29-15)14-9-12(8-13(20)10-14)17(24)21-2-5-28-6-3-21/h8-10,15-16H,2-7H2,1H3,(H,26,27)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 424.38 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyloxy-2-[(2R)-4-[3-fluoro-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 58181484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).