(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C23H26N2O4 — CID 7718778

About (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7718778) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 7718778
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CC[C@H](C)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C23H26N2O4/c1-3-15(2)18-6-4-5-7-19(18)24-23(27)16-12-22(26)25(14-16)17-8-9-20-21(13-17)29-11-10-28-20/h4-9,13,15-16H,3,10-12,14H2,1-2H3,(H,24,27)/t15-,16-/m0/s1
• InChIKey: XBGGLKCSIHRDDH-HOTGVXAUSA-N
• XLogP: 3.96
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 7718778) is (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is CC[C@H](C)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is XBGGLKCSIHRDDH-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-15(2)18-6-4-5-7-19(18)24-23(27)16-12-22(26)25(14-16)17-8-9-20-21(13-17)29-11-10-28-20/h4-9,13,15-16H,3,10-12,14H2,1-2H3,(H,24,27)/t15-,16-/m0/s1.

What are the key properties of (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7718778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).