[2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H21FN2O4 — CID 2547225

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc(F)c1
InChIInChI=1S/C17H21FN2O4/c18-13-7-4-8-14(9-13)20-15(21)11-24-16(22)10-19-17(23)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,23)(H,20,21)
InChIKeyDSUSZZOSYOJIRT-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.00
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 2547225) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID2547225
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc(F)c1
InChIInChI=1S/C17H21FN2O4/c18-13-7-4-8-14(9-13)20-15(21)11-24-16(22)10-19-17(23)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,23)(H,20,21)
InChIKeyDSUSZZOSYOJIRT-UHFFFAOYSA-N
XLogP2.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 2547225) is [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is DSUSZZOSYOJIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c18-13-7-4-8-14(9-13)20-15(21)11-24-16(22)10-19-17(23)12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,19,23)(H,20,21).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 336.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 2547225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).