tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide

C29H44N4O6 — CID 168902834

About tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide

tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide (PubChem CID 168902834) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide.

Molecular Properties

• Compound Name: tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide
• PubChem CID: 168902834
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide
• SMILES: CCCC(C)N(C)C(=O)c1cccc(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2)c1C=O.O=CNC=O
• InChI: InChI=1S/C27H41N3O4.C2H3NO2/c1-7-9-20(2)28(6)24(32)21-10-8-11-23(22(21)18-31)29-15-12-27(13-16-29)14-17-30(19-27)25(33)34-26(3,4)5;4-1-3-2-5/h8,10-11,18,20H,7,9,12-17,19H2,1-6H3;1-2H,(H,3,4,5)
• InChIKey: DMCSHGXNANWTBO-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide?

The IUPAC name of tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide (CID 168902834) is tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide.

What is the SMILES notation for tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide?

The canonical SMILES for tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide is CCCC(C)N(C)C(=O)c1cccc(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2)c1C=O.O=CNC=O.

What is the InChIKey of tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide?

The InChIKey is DMCSHGXNANWTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4.C2H3NO2/c1-7-9-20(2)28(6)24(32)21-10-8-11-23(22(21)18-31)29-15-12-27(13-16-29)14-17-30(19-27)25(33)34-26(3,4)5;4-1-3-2-5/h8,10-11,18,20H,7,9,12-17,19H2,1-6H3;1-2H,(H,3,4,5).

What are the key properties of tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide?

tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide has a molecular weight of 544.69 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[2-formyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;N-formylformamide is sourced from PubChem (CID 168902834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).