[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

C18H22N2O4 — CID 128982599

IUPAC[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cc(-c2ccc(C)cc2)no1
InChIInChI=1S/C18H22N2O4/c1-12-4-6-13(7-5-12)16-9-17(24-19-16)18(21)20-10-15(23-3)8-14(20)11-22-2/h4-7,9,14-15H,8,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyITKGULXCUPUSPU-LSDHHAIUSA-N
MW330.38 g/mol
LogP2.53
Rot. Bonds5

About [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone

[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 128982599) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
PubChem CID128982599
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cc(-c2ccc(C)cc2)no1
InChIInChI=1S/C18H22N2O4/c1-12-4-6-13(7-5-12)16-9-17(24-19-16)18(21)20-10-15(23-3)8-14(20)11-22-2/h4-7,9,14-15H,8,10-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyITKGULXCUPUSPU-LSDHHAIUSA-N
XLogP2.53
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone (CID 128982599) is [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)c1cc(-c2ccc(C)cc2)no1.
What is the InChIKey of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is ITKGULXCUPUSPU-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-4-6-13(7-5-12)16-9-17(24-19-16)18(21)20-10-15(23-3)8-14(20)11-22-2/h4-7,9,14-15H,8,10-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone?
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 330.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 128982599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).