tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane

C34H55NO6 — CID 160992388

About tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane

tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane (PubChem CID 160992388) has the molecular formula C34H55NO6 and a molecular weight of 573.82 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane
• PubChem CID: 160992388
• Molecular Formula: C34H55NO6
• Molecular Weight: 573.82 g/mol
• Exact Mass: 573.40
• IUPAC Name: tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane
• SMILES: C=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1.CCC
• InChI: InChI=1S/C31H47NO6.C3H8/c1-6-8-14-23(29(36)26(33)18-9-7-2)20-27(34)25-17-13-19-32(25)30(37)24(22-15-11-10-12-16-22)21-28(35)38-31(3,4)5;1-3-2/h6-7,22-25H,1-2,8-21H2,3-5H3;3H2,1-2H3/t23?,24-,25-;/m0./s1
• InChIKey: TUUNSNDVWNKCDB-ZUGXQZKVSA-N
• XLogP: 6.97
• TPSA: 97.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.82
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane?

The IUPAC name of tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane (CID 160992388) is tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane.

What is the SMILES notation for tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane?

The canonical SMILES for tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane is C=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1.CCC.

What is the InChIKey of tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane?

The InChIKey is TUUNSNDVWNKCDB-ZUGXQZKVSA-N. The full InChI is InChI=1S/C31H47NO6.C3H8/c1-6-8-14-23(29(36)26(33)18-9-7-2)20-27(34)25-17-13-19-32(25)30(37)24(22-15-11-10-12-16-22)21-28(35)38-31(3,4)5;1-3-2/h6-7,22-25H,1-2,8-21H2,3-5H3;3H2,1-2H3/t23?,24-,25-;/m0./s1.

What are the key properties of tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane?

tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane has a molecular weight of 573.82 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate;propane is sourced from PubChem (CID 160992388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).