(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C24H26ClNO5 — CID 2117412

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 2117412) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 2117412
• Molecular Formula: C24H26ClNO5
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.15
• IUPAC Name: (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(Cl)cc3c2OCOC3)CC1=O
• InChI: InChI=1S/C24H26ClNO5/c1-3-15(2)20-6-4-5-7-21(20)26-11-16(10-22(26)27)24(28)30-13-18-9-19(25)8-17-12-29-14-31-23(17)18/h4-9,15-16H,3,10-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UWZZWGBTLWJBLV-JKSUJKDBSA-N
• XLogP: 4.82
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 2117412) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(Cl)cc3c2OCOC3)CC1=O.

What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is UWZZWGBTLWJBLV-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-3-15(2)20-6-4-5-7-21(20)26-11-16(10-22(26)27)24(28)30-13-18-9-19(25)8-17-12-29-14-31-23(17)18/h4-9,15-16H,3,10-14H2,1-2H3/t15-,16+/m0/s1.

What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 443.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2117412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).