tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C29H45N3O5 — CID 67331374

About tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 67331374) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 67331374
• Molecular Formula: C29H45N3O5
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.34
• IUPAC Name: tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: COCCCCN1C(=O)C(C)(C)c2ccc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C29H45N3O5/c1-20(2)32(22-12-11-15-30(19-22)27(35)37-28(3,4)5)25(33)21-13-14-23-24(18-21)31(16-9-10-17-36-8)26(34)29(23,6)7/h13-14,18,20,22H,9-12,15-17,19H2,1-8H3/t22-/m1/s1
• InChIKey: IXHLAKFPTGWIFB-JOCHJYFZSA-N
• XLogP: 4.99
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 67331374) is tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCCN1C(=O)C(C)(C)c2ccc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is IXHLAKFPTGWIFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H45N3O5/c1-20(2)32(22-12-11-15-30(19-22)27(35)37-28(3,4)5)25(33)21-13-14-23-24(18-21)31(16-9-10-17-36-8)26(34)29(23,6)7/h13-14,18,20,22H,9-12,15-17,19H2,1-8H3/t22-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 515.70 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 67331374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).