(3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid

C21H20FNO5 — CID 133113196

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)N1C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C1)C(=O)CCC2
InChIInChI=1S/C21H20FNO5/c1-11-18(19-16(24)3-2-4-17(19)28-11)20(25)23-9-14(15(10-23)21(26)27)12-5-7-13(22)8-6-12/h5-8,14-15H,2-4,9-10H2,1H3,(H,26,27)/t14-,15+/m1/s1
InChIKeyKITHJKCBFIRLHL-CABCVRRESA-N
MW385.39 g/mol
LogP3.19
Rot. Bonds3

About (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 133113196) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID133113196
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1oc2c(c1C(=O)N1C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C1)C(=O)CCC2
InChIInChI=1S/C21H20FNO5/c1-11-18(19-16(24)3-2-4-17(19)28-11)20(25)23-9-14(15(10-23)21(26)27)12-5-7-13(22)8-6-12/h5-8,14-15H,2-4,9-10H2,1H3,(H,26,27)/t14-,15+/m1/s1
InChIKeyKITHJKCBFIRLHL-CABCVRRESA-N
XLogP3.19
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 133113196) is (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid is Cc1oc2c(c1C(=O)N1C[C@H](C(=O)O)[C@@H](c3ccc(F)cc3)C1)C(=O)CCC2.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KITHJKCBFIRLHL-CABCVRRESA-N. The full InChI is InChI=1S/C21H20FNO5/c1-11-18(19-16(24)3-2-4-17(19)28-11)20(25)23-9-14(15(10-23)21(26)27)12-5-7-13(22)8-6-12/h5-8,14-15H,2-4,9-10H2,1H3,(H,26,27)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 385.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133113196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).