1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone

C28H37NO4 — CID 142850725

IUPAC1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCC(=O)C1C(C)CC(C(C)C)N1C(=O)COCc1ccccc1
InChIInChI=1S/C20H29NO3.C8H8O/c1-5-18(22)20-15(4)11-17(14(2)3)21(20)19(23)13-24-12-16-9-7-6-8-10-16;1-7(9)8-5-3-2-4-6-8/h6-10,14-15,17,20H,5,11-13H2,1-4H3;2-6H,1H3
InChIKeyIEMPGKVSPCLJEU-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.33
Rot. Bonds8

About 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone

1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone (PubChem CID 142850725) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone.

Molecular Properties

Compound Name1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone
PubChem CID142850725
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCC(=O)C1C(C)CC(C(C)C)N1C(=O)COCc1ccccc1
InChIInChI=1S/C20H29NO3.C8H8O/c1-5-18(22)20-15(4)11-17(14(2)3)21(20)19(23)13-24-12-16-9-7-6-8-10-16;1-7(9)8-5-3-2-4-6-8/h6-10,14-15,17,20H,5,11-13H2,1-4H3;2-6H,1H3
InChIKeyIEMPGKVSPCLJEU-UHFFFAOYSA-N
XLogP5.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone?
The IUPAC name of 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone (CID 142850725) is 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone.
What is the SMILES notation for 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone?
The canonical SMILES for 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone is CC(=O)c1ccccc1.CCC(=O)C1C(C)CC(C(C)C)N1C(=O)COCc1ccccc1.
What is the InChIKey of 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone?
The InChIKey is IEMPGKVSPCLJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3.C8H8O/c1-5-18(22)20-15(4)11-17(14(2)3)21(20)19(23)13-24-12-16-9-7-6-8-10-16;1-7(9)8-5-3-2-4-6-8/h6-10,14-15,17,20H,5,11-13H2,1-4H3;2-6H,1H3.
What are the key properties of 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone?
1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone has a molecular weight of 451.61 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-(2-phenylmethoxyacetyl)-5-propan-2-ylpyrrolidin-2-yl]propan-1-one;1-phenylethanone is sourced from PubChem (CID 142850725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).