(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

C22H21NO5 — CID 167790991

IUPAC(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N3C[C@H](C(=O)O)[C@@H](c4ccccc4)C3)coc2c1
InChIInChI=1S/C22H21NO5/c1-27-16-7-8-17-15(13-28-20(17)10-16)9-21(24)23-11-18(19(12-23)22(25)26)14-5-3-2-4-6-14/h2-8,10,13,18-19H,9,11-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
InChIKeySRKNYMCDKHOAKE-MOPGFXCFSA-N
MW379.41 g/mol
LogP3.31
Rot. Bonds5

About (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167790991) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID167790991
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N3C[C@H](C(=O)O)[C@@H](c4ccccc4)C3)coc2c1
InChIInChI=1S/C22H21NO5/c1-27-16-7-8-17-15(13-28-20(17)10-16)9-21(24)23-11-18(19(12-23)22(25)26)14-5-3-2-4-6-14/h2-8,10,13,18-19H,9,11-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
InChIKeySRKNYMCDKHOAKE-MOPGFXCFSA-N
XLogP3.31
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
2-(6-methoxy-1-benzofuran-3-yl)-1-[(3R)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 96530007
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
4-hydroxy-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251257
(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 167913034
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(6-fluoro-1-benzofuran-3-yl)ethanone;hydrochloride
CID 120746706
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107505
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 7922202
2-(6-methoxy-1-benzofuran-3-yl)-1-[4-(2-phenoxyethyl)piperazin-4-ium-1-yl]ethanone
CID 9467205
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 167790991) is (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is COc1ccc2c(CC(=O)N3C[C@H](C(=O)O)[C@@H](c4ccccc4)C3)coc2c1.
What is the InChIKey of (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is SRKNYMCDKHOAKE-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H21NO5/c1-27-16-7-8-17-15(13-28-20(17)10-16)9-21(24)23-11-18(19(12-23)22(25)26)14-5-3-2-4-6-14/h2-8,10,13,18-19H,9,11-12H2,1H3,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167790991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).