2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid

C31H36ClN3O5 — CID 167417478

About 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid

2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid (PubChem CID 167417478) has the molecular formula C31H36ClN3O5 and a molecular weight of 566.10 g/mol. Its IUPAC name is 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid
• PubChem CID: 167417478
• Molecular Formula: C31H36ClN3O5
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(N5CCC(COCC(=O)O)CC5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C31H36ClN3O5/c1-30(2)28(31(3,4)29(30)40-22-7-9-25(33-5)24(32)15-22)35-16-20-14-21(6-8-23(20)27(35)38)34-12-10-19(11-13-34)17-39-18-26(36)37/h6-9,14-15,19,28-29H,10-13,16-18H2,1-4H3,(H,36,37)
• InChIKey: UWHUMABZFLYRRY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 83.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid?

The IUPAC name of 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid (CID 167417478) is 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(N5CCC(COCC(=O)O)CC5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid?

The InChIKey is UWHUMABZFLYRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5/c1-30(2)28(31(3,4)29(30)40-22-7-9-25(33-5)24(32)15-22)35-16-20-14-21(6-8-23(20)27(35)38)34-12-10-19(11-13-34)17-39-18-26(36)37/h6-9,14-15,19,28-29H,10-13,16-18H2,1-4H3,(H,36,37).

What are the key properties of 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid?

2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid has a molecular weight of 566.10 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]acetic acid is sourced from PubChem (CID 167417478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).