5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid

C19H22F2N2O6 — CID 68762400

IUPAC5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
SMILESCOC(=O)CN1C(=O)C(C2CCOCC2)N(C(=O)O)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C19H22F2N2O6/c1-28-16(24)10-22-15(12-6-13(20)8-14(21)7-12)9-23(19(26)27)17(18(22)25)11-2-4-29-5-3-11/h6-8,11,15,17H,2-5,9-10H2,1H3,(H,26,27)
InChIKeyMYEMTKUZHOVJGH-UHFFFAOYSA-N
MW412.39 g/mol
LogP1.80
Rot. Bonds4

About 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid

5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid (PubChem CID 68762400) has the molecular formula C19H22F2N2O6 and a molecular weight of 412.39 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
PubChem CID68762400
Molecular FormulaC19H22F2N2O6
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid
SMILESCOC(=O)CN1C(=O)C(C2CCOCC2)N(C(=O)O)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C19H22F2N2O6/c1-28-16(24)10-22-15(12-6-13(20)8-14(21)7-12)9-23(19(26)27)17(18(22)25)11-2-4-29-5-3-11/h6-8,11,15,17H,2-5,9-10H2,1H3,(H,26,27)
InChIKeyMYEMTKUZHOVJGH-UHFFFAOYSA-N
XLogP1.80
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid (CID 68762400) is 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid is COC(=O)CN1C(=O)C(C2CCOCC2)N(C(=O)O)CC1c1cc(F)cc(F)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
The InChIKey is MYEMTKUZHOVJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O6/c1-28-16(24)10-22-15(12-6-13(20)8-14(21)7-12)9-23(19(26)27)17(18(22)25)11-2-4-29-5-3-11/h6-8,11,15,17H,2-5,9-10H2,1H3,(H,26,27).
What are the key properties of 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid?
5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-4-(2-methoxy-2-oxoethyl)-2-(oxan-4-yl)-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 68762400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).