(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one

C20H27N3O2 — CID 95349872

About (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one

(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 95349872) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 95349872
• Molecular Formula: C20H27N3O2
• Molecular Weight: 341.46 g/mol
• Exact Mass: 341.21
• IUPAC Name: (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
• SMILES: COc1ccccc1[C@@H](C)CC(=O)N1CCC[C@@H]1Cn1cc(C)cn1
• InChI: InChI=1S/C20H27N3O2/c1-15-12-21-22(13-15)14-17-7-6-10-23(17)20(24)11-16(2)18-8-4-5-9-19(18)25-3/h4-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: QEOYAXSGACUOBO-DLBZAZTESA-N
• XLogP: 3.38
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one (CID 95349872) is (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one is COc1ccccc1[C@@H](C)CC(=O)N1CCC[C@@H]1Cn1cc(C)cn1.

What is the InChIKey of (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is QEOYAXSGACUOBO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15-12-21-22(13-15)14-17-7-6-10-23(17)20(24)11-16(2)18-8-4-5-9-19(18)25-3/h4-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-3H3/t16-,17+/m0/s1.

What are the key properties of (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one?

(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95349872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).