1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid

C16H16F2N2O4 — CID 170107094

IUPAC1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CC[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)C(=O)N1
InChIInChI=1S/C16H16F2N2O4/c17-11-5-9(20-4-3-8(7-20)16(23)24)6-12(18)14(11)10-1-2-13(21)19-15(10)22/h5-6,8,10H,1-4,7H2,(H,23,24)(H,19,21,22)/t8?,10-/m0/s1
InChIKeyGBOBMTABXQTYBE-HTLJXXAVSA-N
MW338.31 g/mol
LogP1.40
Rot. Bonds3

About 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid

1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 170107094) has the molecular formula C16H16F2N2O4 and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID170107094
Molecular FormulaC16H16F2N2O4
Molecular Weight338.31 g/mol
Exact Mass338.11
IUPAC Name1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CC[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)C(=O)N1
InChIInChI=1S/C16H16F2N2O4/c17-11-5-9(20-4-3-8(7-20)16(23)24)6-12(18)14(11)10-1-2-13(21)19-15(10)22/h5-6,8,10H,1-4,7H2,(H,23,24)(H,19,21,22)/t8?,10-/m0/s1
InChIKeyGBOBMTABXQTYBE-HTLJXXAVSA-N
XLogP1.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.40
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 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid (CID 170107094) is 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid is O=C1CC[C@@H](c2c(F)cc(N3CCC(C(=O)O)C3)cc2F)C(=O)N1.
What is the InChIKey of 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GBOBMTABXQTYBE-HTLJXXAVSA-N. The full InChI is InChI=1S/C16H16F2N2O4/c17-11-5-9(20-4-3-8(7-20)16(23)24)6-12(18)14(11)10-1-2-13(21)19-15(10)22/h5-6,8,10H,1-4,7H2,(H,23,24)(H,19,21,22)/t8?,10-/m0/s1.
What are the key properties of 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170107094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).