[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone

C22H23NO4 — CID 97123907

IUPAC[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2c(C)c(C(=O)N3CC[C@@](O)(c4ccccc4C)C3)oc2c1
InChIInChI=1S/C22H23NO4/c1-14-6-4-5-7-18(14)22(25)10-11-23(13-22)21(24)20-15(2)17-9-8-16(26-3)12-19(17)27-20/h4-9,12,25H,10-11,13H2,1-3H3/t22-/m0/s1
InChIKeyNPPQJKBYQMRJLI-QFIPXVFZSA-N
MW365.43 g/mol
LogP3.79
Rot. Bonds3

About [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone

[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 97123907) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID97123907
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2c(C)c(C(=O)N3CC[C@@](O)(c4ccccc4C)C3)oc2c1
InChIInChI=1S/C22H23NO4/c1-14-6-4-5-7-18(14)22(25)10-11-23(13-22)21(24)20-15(2)17-9-8-16(26-3)12-19(17)27-20/h4-9,12,25H,10-11,13H2,1-3H3/t22-/m0/s1
InChIKeyNPPQJKBYQMRJLI-QFIPXVFZSA-N
XLogP3.79
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 56753711
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70754964
[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 56894930
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70724076
(6-methoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 70738903
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
(4-amino-3,3-dimethylpiperidin-1-yl)-(6-methoxy-3-phenyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 120817453
(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
CID 97155685
[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 56890894
[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 97114823
(4-aminopiperidin-1-yl)-(6-methoxy-3-phenyl-1-benzofuran-2-yl)methanone
CID 119374183
6-methoxy-3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-2-carboxamide
CID 131889598

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone (CID 97123907) is [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone is COc1ccc2c(C)c(C(=O)N3CC[C@@](O)(c4ccccc4C)C3)oc2c1.
What is the InChIKey of [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is NPPQJKBYQMRJLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14-6-4-5-7-18(14)22(25)10-11-23(13-22)21(24)20-15(2)17-9-8-16(26-3)12-19(17)27-20/h4-9,12,25H,10-11,13H2,1-3H3/t22-/m0/s1.
What are the key properties of [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 97123907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).