(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid

C21H26FNO5 — CID 67931373

IUPAC(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILESCC(C)C1CC(=O)N(Cc2ccc(F)cc2)C1/C=C/C(=O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C21H26FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-8,13,17-19,25H,9-12H2,1-2H3,(H,27,28)/b8-7+/t17-,18?,19?/m1/s1
InChIKeyLPFXVFZQNSDSKO-SWDBLSNCSA-N
MW391.44 g/mol
LogP2.55
Rot. Bonds9

About (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid

(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (PubChem CID 67931373) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
PubChem CID67931373
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILESCC(C)C1CC(=O)N(Cc2ccc(F)cc2)C1/C=C/C(=O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C21H26FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-8,13,17-19,25H,9-12H2,1-2H3,(H,27,28)/b8-7+/t17-,18?,19?/m1/s1
InChIKeyLPFXVFZQNSDSKO-SWDBLSNCSA-N
XLogP2.55
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The IUPAC name of (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (CID 67931373) is (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid.
What is the SMILES notation for (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The canonical SMILES for (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid is CC(C)C1CC(=O)N(Cc2ccc(F)cc2)C1/C=C/C(=O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The InChIKey is LPFXVFZQNSDSKO-SWDBLSNCSA-N. The full InChI is InChI=1S/C21H26FNO5/c1-13(2)18-11-20(26)23(12-14-3-5-15(22)6-4-14)19(18)8-7-16(24)9-17(25)10-21(27)28/h3-8,13,17-19,25H,9-12H2,1-2H3,(H,27,28)/b8-7+/t17-,18?,19?/m1/s1.
What are the key properties of (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid has a molecular weight of 391.44 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid is sourced from PubChem (CID 67931373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).