tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide

C24H35Cl2F2N3O5 — CID 170758310

About tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide

tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide (PubChem CID 170758310) has the molecular formula C24H35Cl2F2N3O5 and a molecular weight of 554.46 g/mol. Its IUPAC name is tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide.

Molecular Properties

• Compound Name: tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide
• PubChem CID: 170758310
• Molecular Formula: C24H35Cl2F2N3O5
• Molecular Weight: 554.46 g/mol
• Exact Mass: 553.19
• IUPAC Name: tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide
• SMILES: CC(C)(C)OC(=O)N1CC(C=O)C2(CCOCC2)C1.CC(F)(F)c1ccc(Cl)c(Cl)c1.CNNC=O
• InChI: InChI=1S/C14H23NO4.C8H6Cl2F2.C2H6N2O/c1-13(2,3)19-12(17)15-8-11(9-16)14(10-15)4-6-18-7-5-14;1-8(11,12)5-2-3-6(9)7(10)4-5;1-3-4-2-5/h9,11H,4-8,10H2,1-3H3;2-4H,1H3;2-3H,1H3,(H,4,5)
• InChIKey: TXWGTSIGVDPXFA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.46
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide?

The IUPAC name of tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide (CID 170758310) is tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide.

What is the SMILES notation for tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide?

The canonical SMILES for tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide is CC(C)(C)OC(=O)N1CC(C=O)C2(CCOCC2)C1.CC(F)(F)c1ccc(Cl)c(Cl)c1.CNNC=O.

What is the InChIKey of tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide?

The InChIKey is TXWGTSIGVDPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4.C8H6Cl2F2.C2H6N2O/c1-13(2,3)19-12(17)15-8-11(9-16)14(10-15)4-6-18-7-5-14;1-8(11,12)5-2-3-6(9)7(10)4-5;1-3-4-2-5/h9,11H,4-8,10H2,1-3H3;2-4H,1H3;2-3H,1H3,(H,4,5).

What are the key properties of tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide?

tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide has a molecular weight of 554.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-formyl-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;1,2-dichloro-4-(1,1-difluoroethyl)benzene;N-(methylamino)formamide is sourced from PubChem (CID 170758310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).