(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C17H19NO5 — CID 124687327

IUPAC(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N3CC[C@@](C)(C(=O)O)C3)coc2c1
InChIInChI=1S/C17H19NO5/c1-17(16(20)21)5-6-18(10-17)15(19)7-11-9-23-14-8-12(22-2)3-4-13(11)14/h3-4,8-9H,5-7,10H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyUXXLNYHIGXLZLQ-QGZVFWFLSA-N
MW317.34 g/mol
LogP2.31
Rot. Bonds4

About (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124687327) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124687327
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N3CC[C@@](C)(C(=O)O)C3)coc2c1
InChIInChI=1S/C17H19NO5/c1-17(16(20)21)5-6-18(10-17)15(19)7-11-9-23-14-8-12(22-2)3-4-13(11)14/h3-4,8-9H,5-7,10H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyUXXLNYHIGXLZLQ-QGZVFWFLSA-N
XLogP2.31
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251257
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
1-[4-(2-aminoethyl)-4-hydroxypiperidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 136560958
(3S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124687229
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
tert-butyl 4-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 34019092
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
2-(5-methoxy-1-benzofuran-3-yl)-1-pyrrolidin-1-ylethanone
CID 110488784
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone
CID 9467205
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124687327) is (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc2c(CC(=O)N3CC[C@@](C)(C(=O)O)C3)coc2c1.
What is the InChIKey of (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UXXLNYHIGXLZLQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(16(20)21)5-6-18(10-17)15(19)7-11-9-23-14-8-12(22-2)3-4-13(11)14/h3-4,8-9H,5-7,10H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124687327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).