methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate

C28H33Cl2FN2O3 — CID 166752991

About methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate

methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate (PubChem CID 166752991) has the molecular formula C28H33Cl2FN2O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate
• PubChem CID: 166752991
• Molecular Formula: C28H33Cl2FN2O3
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.19
• IUPAC Name: methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate
• SMILES: CNc1cc(Cl)ccc1[C@]1(C=O)[C@@H](c2cccc(Cl)c2F)[C@H](C(=O)OC)N(C)C12CCC(C)(C)CC2
• InChI: InChI=1S/C28H33Cl2FN2O3/c1-26(2)11-13-27(14-12-26)28(16-34,19-10-9-17(29)15-21(19)32-3)22(24(33(27)4)25(35)36-5)18-7-6-8-20(30)23(18)31/h6-10,15-16,22,24,32H,11-14H2,1-5H3/t22-,24+,28+/m0/s1
• InChIKey: PIRXXXXAVPPKSO-ZQIDGUAPSA-N
• XLogP: 6.22
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate (CID 166752991) is methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate is CNc1cc(Cl)ccc1[C@]1(C=O)[C@@H](c2cccc(Cl)c2F)[C@H](C(=O)OC)N(C)C12CCC(C)(C)CC2.

What is the InChIKey of methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate?

The InChIKey is PIRXXXXAVPPKSO-ZQIDGUAPSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O3/c1-26(2)11-13-27(14-12-26)28(16-34,19-10-9-17(29)15-21(19)32-3)22(24(33(27)4)25(35)36-5)18-7-6-8-20(30)23(18)31/h6-10,15-16,22,24,32H,11-14H2,1-5H3/t22-,24+,28+/m0/s1.

What are the key properties of methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate?

methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 535.49 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 166752991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).