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

C31H47NO6 — CID 58263059

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

tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate (PubChem CID 58263059) has the molecular formula C31H47NO6 and a molecular weight of 529.72 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.

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
• PubChem CID: 58263059
• Molecular Formula: C31H47NO6
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.34
• IUPAC Name: tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate
• SMILES: C=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C31H47NO6/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/h6-7,22-25H,1-2,8-21H2,3-5H3/t23?,24-,25-/m0/s1
• InChIKey: UTHBGDCACFQAJY-DJHGOXGWSA-N
• XLogP: 5.55
• TPSA: 97.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	5.55
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?

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 (CID 58263059) is tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate.

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?

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 is C=CCCC(=O)C(=O)C(CCC=C)CC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1.

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?

The InChIKey is UTHBGDCACFQAJY-DJHGOXGWSA-N. The full InChI is InChI=1S/C31H47NO6/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/h6-7,22-25H,1-2,8-21H2,3-5H3/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?

tert-butyl (3S)-4-[(2S)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)pyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoate has a molecular weight of 529.72 g/mol, XLogP of 5.55, 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 is sourced from PubChem (CID 58263059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).