(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone

C18H22N2O3 — CID 129346275

IUPAC(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc([C@H]2C[C@@H](O)CN2C(=O)c2c(C)ccn2C)c1
InChIInChI=1S/C18H22N2O3/c1-12-7-8-19(2)17(12)18(22)20-11-14(21)10-16(20)13-5-4-6-15(9-13)23-3/h4-9,14,16,21H,10-11H2,1-3H3/t14-,16-/m1/s1
InChIKeySIYUVCJLIWBXCI-GDBMZVCRSA-N
MW314.39 g/mol
LogP2.29
Rot. Bonds3

About (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone

(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 129346275) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID129346275
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc([C@H]2C[C@@H](O)CN2C(=O)c2c(C)ccn2C)c1
InChIInChI=1S/C18H22N2O3/c1-12-7-8-19(2)17(12)18(22)20-11-14(21)10-16(20)13-5-4-6-15(9-13)23-3/h4-9,14,16,21H,10-11H2,1-3H3/t14-,16-/m1/s1
InChIKeySIYUVCJLIWBXCI-GDBMZVCRSA-N
XLogP2.29
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-dimethylpyrrol-2-yl)-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 128990038
(1,3-dimethylpyrrol-2-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129400519
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 129481486
[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 128965922
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 129346475
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 129481695
[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129481472
furan-3-yl-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481618
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
(2,6-dimethylpyrimidin-4-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346675
(5-ethyl-4-methylfuran-2-yl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129346073
(2-ethylfuran-3-yl)-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 129481343

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 129346275) is (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1cccc([C@H]2C[C@@H](O)CN2C(=O)c2c(C)ccn2C)c1.
What is the InChIKey of (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is SIYUVCJLIWBXCI-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-7-8-19(2)17(12)18(22)20-11-14(21)10-16(20)13-5-4-6-15(9-13)23-3/h4-9,14,16,21H,10-11H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone?
(1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129346275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).