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

C21H20FNO5 — CID 70777271

IUPAC(3S,4R)-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+/m0/s1
InChIKeyKITHJKCBFIRLHL-LSDHHAIUSA-N
MW385.39 g/mol
LogP3.19
Rot. Bonds3

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

(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70777271) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70777271
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name(3S,4R)-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+/m0/s1
InChIKeyKITHJKCBFIRLHL-LSDHHAIUSA-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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Related Compounds

2-Methyl-3-(pyrrolidinylcarbonyl)naphtho[2,3-b]furan-4,9-dione
CID 701357
N-benzyl-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 2194475
Ethyl 3-(2-fluorobenzyl)-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-piperidinecarboxylate
CID 45176050
1-{5-[(4-Fluorophenyl)methyl]-2-methyl-4H,5H,6H,7H-furo[3,2-C]pyridine-3-carbonyl}pyrrolidine
CID 53194103
1-{5-[(3-Fluorophenyl)methyl]-2-methyl-4H,5H,6H,7H-furo[3,2-C]pyridine-3-carbonyl}pyrrolidine
CID 53194131
(3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70736118
4-[1-(2,5-Dimethyl-3-furoyl)piperidin-3-yl]benzoic acid
CID 72843499
3-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one
CID 70780440
(4aR,7S,7aS,8R)-6-benzyl-5-oxo-7-propan-2-yl-4a,7,7a,8-tetrahydro-4H-furo[2,3-f]isoindole-8-carboxylic acid
CID 10618061
(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668445
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-2-(2,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-yl)acetamide
CID 16673661
N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 42475687

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 70777271) is (3S,4R)-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 (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-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 (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KITHJKCBFIRLHL-LSDHHAIUSA-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+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-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 (3S,4R)-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 70777271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).