(2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid

C18H18FN3O6 — CID 90241003

IUPAC(2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(C)n(-c3ccc(F)cc3)n2)C1=O
InChIInChI=1S/C18H18FN3O6/c1-10-9-14(20-22(10)13-5-3-12(19)4-6-13)21-7-8-27-15(17(21)24)16(18(25)26)28-11(2)23/h3-6,9,15-16H,7-8H2,1-2H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyFCHSBYVAKUMEBC-HZPDHXFCSA-N
MW391.36 g/mol
LogP1.07
Rot. Bonds5

About (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid

(2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90241003) has the molecular formula C18H18FN3O6 and a molecular weight of 391.36 g/mol. Its IUPAC name is (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
PubChem CID90241003
Molecular FormulaC18H18FN3O6
Molecular Weight391.36 g/mol
Exact Mass391.12
IUPAC Name(2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(C)n(-c3ccc(F)cc3)n2)C1=O
InChIInChI=1S/C18H18FN3O6/c1-10-9-14(20-22(10)13-5-3-12(19)4-6-13)21-7-8-27-15(17(21)24)16(18(25)26)28-11(2)23/h3-6,9,15-16H,7-8H2,1-2H3,(H,25,26)/t15-,16-/m1/s1
InChIKeyFCHSBYVAKUMEBC-HZPDHXFCSA-N
XLogP1.07
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.07
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-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90241003) is (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid is CC(=O)O[C@@H](C(=O)O)[C@H]1OCCN(c2cc(C)n(-c3ccc(F)cc3)n2)C1=O.
What is the InChIKey of (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is FCHSBYVAKUMEBC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18FN3O6/c1-10-9-14(20-22(10)13-5-3-12(19)4-6-13)21-7-8-27-15(17(21)24)16(18(25)26)28-11(2)23/h3-6,9,15-16H,7-8H2,1-2H3,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid?
(2R)-2-acetyloxy-2-[(2R)-4-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 391.36 g/mol, XLogP of 1.07, 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-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90241003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).