tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C28H42N4O5S — CID 68666501

About tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68666501) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68666501
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C(=O)N2CCC(N3CCCC4(C3)CC(C)(C)OC4=O)CC2)C1
• InChI: InChI=1S/C28H42N4O5S/c1-26(2,3)37-25(35)31-14-9-19-20(15-31)38-22(29)21(19)23(33)30-12-7-18(8-13-30)32-11-6-10-28(17-32)16-27(4,5)36-24(28)34/h18H,6-17,29H2,1-5H3
• InChIKey: ZHPJZHZVUALAQT-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 105.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68666501) is tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N)c2C(=O)N2CCC(N3CCCC4(C3)CC(C)(C)OC4=O)CC2)C1.

What is the InChIKey of tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ZHPJZHZVUALAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-26(2,3)37-25(35)31-14-9-19-20(15-31)38-22(29)21(19)23(33)30-12-7-18(8-13-30)32-11-6-10-28(17-32)16-27(4,5)36-24(28)34/h18H,6-17,29H2,1-5H3.

What are the key properties of tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 546.73 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68666501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).