tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate

C29H56N2O4 — CID 135380236

About tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 135380236) has the molecular formula C29H56N2O4 and a molecular weight of 496.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 135380236
• Molecular Formula: C29H56N2O4
• Molecular Weight: 496.78 g/mol
• Exact Mass: 496.42
• IUPAC Name: tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate
• SMILES: CCCCCCCCCN(CCCC(=O)OCCCCC)CC[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H56N2O4/c1-6-8-10-11-12-13-14-20-30(21-16-17-27(32)34-24-15-9-7-2)22-18-26-19-23-31(25-26)28(33)35-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m0/s1
• InChIKey: WSUHBDJODJVHAT-SANMLTNESA-N
• XLogP: 7.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	7.20
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 (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate (CID 135380236) is tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate is CCCCCCCCCN(CCCC(=O)OCCCCC)CC[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is WSUHBDJODJVHAT-SANMLTNESA-N. The full InChI is InChI=1S/C29H56N2O4/c1-6-8-10-11-12-13-14-20-30(21-16-17-27(32)34-24-15-9-7-2)22-18-26-19-23-31(25-26)28(33)35-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 496.78 g/mol, XLogP of 7.20, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-[nonyl-(4-oxo-4-pentoxybutyl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).