(2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide

C29H35ClFN3O4 — CID 59549155

About (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 59549155) has the molecular formula C29H35ClFN3O4 and a molecular weight of 544.07 g/mol. Its IUPAC name is (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 59549155
• Molecular Formula: C29H35ClFN3O4
• Molecular Weight: 544.07 g/mol
• Exact Mass: 543.23
• IUPAC Name: (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)CC1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Oc1ccccc12
• InChI: InChI=1S/C29H35ClFN3O4/c1-28(2,3)17-22-29(19-8-4-5-10-21(19)38-27(29)36)23(18-7-6-9-20(30)24(18)31)25(33-22)26(35)32-11-12-34-13-15-37-16-14-34/h4-10,22-23,25,33H,11-17H2,1-3H3,(H,32,35)/t22?,23-,25+,29-/m0/s1
• InChIKey: WATBJFZCNOFZFQ-AHRBESPMSA-N
• XLogP: 3.64
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.07
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide (CID 59549155) is (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Oc1ccccc12.

What is the InChIKey of (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is WATBJFZCNOFZFQ-AHRBESPMSA-N. The full InChI is InChI=1S/C29H35ClFN3O4/c1-28(2,3)17-22-29(19-8-4-5-10-21(19)38-27(29)36)23(18-7-6-9-20(30)24(18)31)25(33-22)26(35)32-11-12-34-13-15-37-16-14-34/h4-10,22-23,25,33H,11-17H2,1-3H3,(H,32,35)/t22?,23-,25+,29-/m0/s1.

What are the key properties of (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 544.07 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 59549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).