1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane

C29H55N3O4 — CID 160547610

About 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane

1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane (PubChem CID 160547610) has the molecular formula C29H55N3O4 and a molecular weight of 509.78 g/mol. Its IUPAC name is 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane.

Molecular Properties

• Compound Name: 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
• PubChem CID: 160547610
• Molecular Formula: C29H55N3O4
• Molecular Weight: 509.78 g/mol
• Exact Mass: 509.42
• IUPAC Name: 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
• SMILES: CC(C)C.CC(C1CCC1)N1CCCCC1.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
• InChI: InChI=1S/C14H24N2O4.C11H21N.C4H10/c1-6-20-14(19)11(4)7-12(10(2)3)16(5)13(18)8-15-9-17;1-10(11-6-5-7-11)12-8-3-2-4-9-12;1-4(2)3/h7,9-10,12H,6,8H2,1-5H3,(H,15,17);10-11H,2-9H2,1H3;4H,1-3H3/b11-7+;;/t12-;;/m1../s1
• InChIKey: QXQFDHSQSNLTPO-YPAWVDPYSA-N
• XLogP: 5.05
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.78
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

The IUPAC name of 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane (CID 160547610) is 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane.

What is the SMILES notation for 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

The canonical SMILES for 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane is CC(C)C.CC(C1CCC1)N1CCCCC1.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.

What is the InChIKey of 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

The InChIKey is QXQFDHSQSNLTPO-YPAWVDPYSA-N. The full InChI is InChI=1S/C14H24N2O4.C11H21N.C4H10/c1-6-20-14(19)11(4)7-12(10(2)3)16(5)13(18)8-15-9-17;1-10(11-6-5-7-11)12-8-3-2-4-9-12;1-4(2)3/h7,9-10,12H,6,8H2,1-5H3,(H,15,17);10-11H,2-9H2,1H3;4H,1-3H3/b11-7+;;/t12-;;/m1../s1.

What are the key properties of 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane has a molecular weight of 509.78 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane is sourced from PubChem (CID 160547610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).