(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

C22H21NO5 — CID 167913034

IUPAC(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2oc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)c(C)c2c1
InChIInChI=1S/C22H21NO5/c1-13-16-10-15(27-2)8-9-19(16)28-20(13)21(24)23-11-17(18(12-23)22(25)26)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyQMGFFPACNKWSQY-ZWKOTPCHSA-N
MW379.41 g/mol
LogP3.69
Rot. Bonds4

About (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167913034) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID167913034
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2oc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)c(C)c2c1
InChIInChI=1S/C22H21NO5/c1-13-16-10-15(27-2)8-9-19(16)28-20(13)21(24)23-11-17(18(12-23)22(25)26)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyQMGFFPACNKWSQY-ZWKOTPCHSA-N
XLogP3.69
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-1-(4-methoxy-2-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114030
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 71928000
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70765033
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9077758
5-methoxy-3-methyl-N'-phenyl-1-benzofuran-2-carbohydrazide
CID 78774610
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid (CID 167913034) is (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is COc1ccc2oc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)c(C)c2c1.
What is the InChIKey of (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is QMGFFPACNKWSQY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H21NO5/c1-13-16-10-15(27-2)8-9-19(16)28-20(13)21(24)23-11-17(18(12-23)22(25)26)14-6-4-3-5-7-14/h3-10,17-18H,11-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).