(3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde

C28H31Cl2F2N3O2 — CID 143958793

About (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde

(3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde (PubChem CID 143958793) has the molecular formula C28H31Cl2F2N3O2 and a molecular weight of 550.48 g/mol. Its IUPAC name is (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde.

Molecular Properties

• Compound Name: (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
• PubChem CID: 143958793
• Molecular Formula: C28H31Cl2F2N3O2
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.18
• IUPAC Name: (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
• SMILES: CC(C)(C)CC1NCC(c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=CN1CC2(COC2)C1
• InChI: InChI=1S/C22H22Cl2F2N2.C6H9NO2/c1-21(2,3)10-19-22(12-27,15-8-7-13(23)9-18(15)25)16(11-28-19)14-5-4-6-17(24)20(14)26;8-5-7-1-6(2-7)3-9-4-6/h4-9,16,19,28H,10-11H2,1-3H3;5H,1-4H2/t16?,19?,22-;/m1./s1
• InChIKey: KOVHHFUUVHOSDE-ZLOAXPJXSA-N
• XLogP: 5.70
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde?

The IUPAC name of (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde (CID 143958793) is (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde.

What is the SMILES notation for (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde?

The canonical SMILES for (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde is CC(C)(C)CC1NCC(c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=CN1CC2(COC2)C1.

What is the InChIKey of (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde?

The InChIKey is KOVHHFUUVHOSDE-ZLOAXPJXSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2.C6H9NO2/c1-21(2,3)10-19-22(12-27,15-8-7-13(23)9-18(15)25)16(11-28-19)14-5-4-6-17(24)20(14)26;8-5-7-1-6(2-7)3-9-4-6/h4-9,16,19,28H,10-11H2,1-3H3;5H,1-4H2/t16?,19?,22-;/m1./s1.

What are the key properties of (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde?

(3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde has a molecular weight of 550.48 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde is sourced from PubChem (CID 143958793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).