3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid

C17H18F2N2O4 — CID 167264569

IUPAC3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
SMILESCN(c1cc(F)c([C@H]2CCC(=O)NC2=O)c(F)c1)C1CC(C(=O)O)C1
InChIInChI=1S/C17H18F2N2O4/c1-21(9-4-8(5-9)17(24)25)10-6-12(18)15(13(19)7-10)11-2-3-14(22)20-16(11)23/h6-9,11H,2-5H2,1H3,(H,24,25)(H,20,22,23)/t8?,9?,11-/m1/s1
InChIKeyFBRZEHMCHFQASJ-NWGYLPEXSA-N
MW352.34 g/mol
LogP1.78
Rot. Bonds4

About 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid

3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid (PubChem CID 167264569) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
PubChem CID167264569
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid
SMILESCN(c1cc(F)c([C@H]2CCC(=O)NC2=O)c(F)c1)C1CC(C(=O)O)C1
InChIInChI=1S/C17H18F2N2O4/c1-21(9-4-8(5-9)17(24)25)10-6-12(18)15(13(19)7-10)11-2-3-14(22)20-16(11)23/h6-9,11H,2-5H2,1H3,(H,24,25)(H,20,22,23)/t8?,9?,11-/m1/s1
InChIKeyFBRZEHMCHFQASJ-NWGYLPEXSA-N
XLogP1.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid (CID 167264569) is 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid is CN(c1cc(F)c([C@H]2CCC(=O)NC2=O)c(F)c1)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?
The InChIKey is FBRZEHMCHFQASJ-NWGYLPEXSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-21(9-4-8(5-9)17(24)25)10-6-12(18)15(13(19)7-10)11-2-3-14(22)20-16(11)23/h6-9,11H,2-5H2,1H3,(H,24,25)(H,20,22,23)/t8?,9?,11-/m1/s1.
What are the key properties of 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid?
3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluoro-N-methylanilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167264569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).