ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate

C21H27N3O6 — CID 7552106

About ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate (PubChem CID 7552106) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
• PubChem CID: 7552106
• Molecular Formula: C21H27N3O6
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1
• InChI: InChI=1S/C21H27N3O6/c1-2-28-20(26)14-4-3-7-23(12-14)21(27)22-15-10-19(25)24(13-15)16-5-6-17-18(11-16)30-9-8-29-17/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,22,27)/t14-,15+/m0/s1
• InChIKey: PLEDVNKSVBGRSJ-LSDHHAIUSA-N
• XLogP: 1.55
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate (CID 7552106) is ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C1.

What is the InChIKey of ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?

The InChIKey is PLEDVNKSVBGRSJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-2-28-20(26)14-4-3-7-23(12-14)21(27)22-15-10-19(25)24(13-15)16-5-6-17-18(11-16)30-9-8-29-17/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,22,27)/t14-,15+/m0/s1.

What are the key properties of ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate?

ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 7552106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).