(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C18H18BrNO4 — CID 120979209

IUPAC(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)oc2ccc(Br)cc12
InChIInChI=1S/C18H18BrNO4/c1-9-12-6-11(19)4-5-15(12)24-16(9)17(21)20-7-13(10-2-3-10)14(8-20)18(22)23/h4-6,10,13-14H,2-3,7-8H2,1H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyOMVLSGBPZPJJRP-KGLIPLIRSA-N
MW392.25 g/mol
LogP3.69
Rot. Bonds3

About (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979209) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979209
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)oc2ccc(Br)cc12
InChIInChI=1S/C18H18BrNO4/c1-9-12-6-11(19)4-5-15(12)24-16(9)17(21)20-7-13(10-2-3-10)14(8-20)18(22)23/h4-6,10,13-14H,2-3,7-8H2,1H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyOMVLSGBPZPJJRP-KGLIPLIRSA-N
XLogP3.69
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112580
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 60550137
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978431
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 167913034
5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
5-bromo-3-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-1-benzofuran-2-carboxamide
CID 16573952

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979209) is (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)oc2ccc(Br)cc12.
What is the InChIKey of (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is OMVLSGBPZPJJRP-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-9-12-6-11(19)4-5-15(12)24-16(9)17(21)20-7-13(10-2-3-10)14(8-20)18(22)23/h4-6,10,13-14H,2-3,7-8H2,1H3,(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).