dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate

C26H28FNO6 — CID 25155726

IUPACdipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OC(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C26H28FNO6/c1-15(2)33-25(31)21-20(18-10-12-19(27)13-11-18)22(26(32)34-16(3)4)24(30)28(23(21)29)14-17-8-6-5-7-9-17/h5-13,15-16,20-22H,14H2,1-4H3/t20?,21-,22+
InChIKeyJVRQTMGHVSUMBB-FRIKZZABSA-N
MW469.51 g/mol
LogP3.61
Rot. Bonds7

About dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate

dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate (PubChem CID 25155726) has the molecular formula C26H28FNO6 and a molecular weight of 469.51 g/mol. Its IUPAC name is dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
PubChem CID25155726
Molecular FormulaC26H28FNO6
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Namedipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OC(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C26H28FNO6/c1-15(2)33-25(31)21-20(18-10-12-19(27)13-11-18)22(26(32)34-16(3)4)24(30)28(23(21)29)14-17-8-6-5-7-9-17/h5-13,15-16,20-22H,14H2,1-4H3/t20?,21-,22+
InChIKeyJVRQTMGHVSUMBB-FRIKZZABSA-N
XLogP3.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate (CID 25155726) is dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate is CC(C)OC(=O)[C@@H]1C(=O)N(Cc2ccccc2)C(=O)[C@H](C(=O)OC(C)C)C1c1ccc(F)cc1.
What is the InChIKey of dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
The InChIKey is JVRQTMGHVSUMBB-FRIKZZABSA-N. The full InChI is InChI=1S/C26H28FNO6/c1-15(2)33-25(31)21-20(18-10-12-19(27)13-11-18)22(26(32)34-16(3)4)24(30)28(23(21)29)14-17-8-6-5-7-9-17/h5-13,15-16,20-22H,14H2,1-4H3/t20?,21-,22+.
What are the key properties of dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate?
dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate has a molecular weight of 469.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (3S,5R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 25155726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).