[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone

C21H23NO3 — CID 166280981

IUPAC[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone
SMILESCc1ccc(C2(O)CCN(C(=O)C3(c4ccc(O)cc4)CC3)C2)cc1
InChIInChI=1S/C21H23NO3/c1-15-2-4-17(5-3-15)21(25)12-13-22(14-21)19(24)20(10-11-20)16-6-8-18(23)9-7-16/h2-9,23,25H,10-14H2,1H3
InChIKeyPVIDBWKNGXOUII-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.85
Rot. Bonds3

About [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone

[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone (PubChem CID 166280981) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone
PubChem CID166280981
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone
SMILESCc1ccc(C2(O)CCN(C(=O)C3(c4ccc(O)cc4)CC3)C2)cc1
InChIInChI=1S/C21H23NO3/c1-15-2-4-17(5-3-15)21(25)12-13-22(14-21)19(24)20(10-11-20)16-6-8-18(23)9-7-16/h2-9,23,25H,10-14H2,1H3
InChIKeyPVIDBWKNGXOUII-UHFFFAOYSA-N
XLogP2.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone?
The IUPAC name of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone (CID 166280981) is [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone.
What is the SMILES notation for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone?
The canonical SMILES for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone is Cc1ccc(C2(O)CCN(C(=O)C3(c4ccc(O)cc4)CC3)C2)cc1.
What is the InChIKey of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone?
The InChIKey is PVIDBWKNGXOUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-2-4-17(5-3-15)21(25)12-13-22(14-21)19(24)20(10-11-20)16-6-8-18(23)9-7-16/h2-9,23,25H,10-14H2,1H3.
What are the key properties of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone?
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone has a molecular weight of 337.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[1-(4-hydroxyphenyl)cyclopropyl]methanone is sourced from PubChem (CID 166280981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).