[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone

C22H22N2O4 — CID 46974804

IUPAC[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(O)(c4ccc(C)cc4)C3)on2)cc1
InChIInChI=1S/C22H22N2O4/c1-15-3-7-17(8-4-15)22(26)11-12-24(14-22)21(25)20-13-19(23-28-20)16-5-9-18(27-2)10-6-16/h3-10,13,26H,11-12,14H2,1-2H3
InChIKeyUGONQFCFTRVYBB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.39
Rot. Bonds4

About [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone

[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 46974804) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
PubChem CID46974804
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(O)(c4ccc(C)cc4)C3)on2)cc1
InChIInChI=1S/C22H22N2O4/c1-15-3-7-17(8-4-15)22(26)11-12-24(14-22)21(25)20-13-19(23-28-20)16-5-9-18(27-2)10-6-16/h3-10,13,26H,11-12,14H2,1-2H3
InChIKeyUGONQFCFTRVYBB-UHFFFAOYSA-N
XLogP3.39
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone (CID 46974804) is [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC(O)(c4ccc(C)cc4)C3)on2)cc1.
What is the InChIKey of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is UGONQFCFTRVYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-3-7-17(8-4-15)22(26)11-12-24(14-22)21(25)20-13-19(23-28-20)16-5-9-18(27-2)10-6-16/h3-10,13,26H,11-12,14H2,1-2H3.
What are the key properties of [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 378.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 46974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).