tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate

C21H40N2O5 — CID 171841578

About tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate (PubChem CID 171841578) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate
• PubChem CID: 171841578
• Molecular Formula: C21H40N2O5
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.29
• IUPAC Name: tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)CC1(C)CC(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C21H40N2O5/c1-16(2)13-21(6)14-17(15-21)23-18(24)7-9-26-11-12-27-10-8-22-19(25)28-20(3,4)5/h16-17H,7-15H2,1-6H3,(H,22,25)(H,23,24)
• InChIKey: JKEVGFCHQWKYIG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
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 N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate (CID 171841578) is tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate is CC(C)CC1(C)CC(NC(=O)CCOCCOCCNC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

The InChIKey is JKEVGFCHQWKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-16(2)13-21(6)14-17(15-21)23-18(24)7-9-26-11-12-27-10-8-22-19(25)28-20(3,4)5/h16-17H,7-15H2,1-6H3,(H,22,25)(H,23,24).

What are the key properties of tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate has a molecular weight of 400.56 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-[[3-methyl-3-(2-methylpropyl)cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 171841578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).