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

C21H26FNO5 — CID 67931380

IUPAC(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)C1C=CC(=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)/t17-,18?,19?/m1/s1
InChIKeyLPFXVFZQNSDSKO-LMDPOFIKSA-N
MW391.44 g/mol
LogP2.55
Rot. Bonds9

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

(3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (PubChem CID 67931380) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is (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(3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
PubChem CID67931380
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name(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)C1C=CC(=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)/t17-,18?,19?/m1/s1
InChIKeyLPFXVFZQNSDSKO-LMDPOFIKSA-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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Related Compounds

(E,3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 67931373
(3R,5S)-7-[(2R,3R)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57130310
(3R,5S)-7-[(2S,3S)-1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3,5-dihydroxyhept-6-ynoic acid
CID 57076159
5-ethynyl-1-[(4-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 19822522
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
CID 67931247
7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879867
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
5-acetyl-2-[(4-fluorophenyl)methyl]-3-oxo-2,5-diazabicyclo[4.1.0]heptane-7-carboxylic acid
CID 68837417
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
CID 95708175
diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822492

Frequently Asked Questions

What is the IUPAC name of (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 (3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (CID 67931380) is (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 (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 (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)C1C=CC(=O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (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-LMDPOFIKSA-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)/t17-,18?,19?/m1/s1.
What are the key properties of (3R)-7-[1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
(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 (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 67931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).