ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate

C29H32ClN3O5 — CID 125157127

About ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 125157127) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
• PubChem CID: 125157127
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)C2)C1
• InChI: InChI=1S/C29H32ClN3O5/c1-2-38-29(37)21-10-7-15-32(17-21)26(34)20-9-6-14-31(16-20)24-13-5-11-22-25(24)28(36)33(27(22)35)18-19-8-3-4-12-23(19)30/h3-5,8,11-13,20-21H,2,6-7,9-10,14-18H2,1H3/t20-,21+/m1/s1
• InChIKey: GJKQLNHKBDNPOB-RTWAWAEBSA-N
• XLogP: 4.15
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate (CID 125157127) is ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)C2)C1.

What is the InChIKey of ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?

The InChIKey is GJKQLNHKBDNPOB-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-2-38-29(37)21-10-7-15-32(17-21)26(34)20-9-6-14-31(16-20)24-13-5-11-22-25(24)28(36)33(27(22)35)18-19-8-3-4-12-23(19)30/h3-5,8,11-13,20-21H,2,6-7,9-10,14-18H2,1H3/t20-,21+/m1/s1.

What are the key properties of ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate?

ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 538.04 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(3R)-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 125157127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).