(3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one

C25H30N2O3 — CID 138621454

About (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one

(3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one (PubChem CID 138621454) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one
• PubChem CID: 138621454
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one
• SMILES: C[C@]1(c2ccccc2)CCN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C25H30N2O3/c1-25(19-8-3-2-4-9-19)13-15-27(24(25)28)20-10-7-14-26(16-20)17-21-18-29-22-11-5-6-12-23(22)30-21/h2-6,8-9,11-12,20-21H,7,10,13-18H2,1H3/t20-,21-,25+/m0/s1
• InChIKey: HBDGBFVHYNCMPE-STWLZBDKSA-N
• XLogP: 3.48
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one?

The IUPAC name of (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one (CID 138621454) is (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one.

What is the SMILES notation for (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one?

The canonical SMILES for (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one is C[C@]1(c2ccccc2)CCN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.

What is the InChIKey of (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one?

The InChIKey is HBDGBFVHYNCMPE-STWLZBDKSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(19-8-3-2-4-9-19)13-15-27(24(25)28)20-10-7-14-26(16-20)17-21-18-29-22-11-5-6-12-23(22)30-21/h2-6,8-9,11-12,20-21H,7,10,13-18H2,1H3/t20-,21-,25+/m0/s1.

What are the key properties of (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one?

(3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one has a molecular weight of 406.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidin-2-one is sourced from PubChem (CID 138621454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).