prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate

C34H51NO9 — CID 89018195

About prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate

prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate (PubChem CID 89018195) has the molecular formula C34H51NO9 and a molecular weight of 617.78 g/mol. Its IUPAC name is prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate
• PubChem CID: 89018195
• Molecular Formula: C34H51NO9
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.36
• IUPAC Name: prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate
• SMILES: C=C(C)OC(=O)N1C(=O)C(=C(C)C)C[C@H](OC(=O)OC(C)(C)C)[C@@H]1CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C34H51NO9/c1-21(2)25(17-24-13-14-28(40-11)30(18-24)41-16-12-15-39-10)19-27-29(43-33(38)44-34(7,8)9)20-26(22(3)4)31(36)35(27)32(37)42-23(5)6/h13-14,18,21,25,27,29H,5,12,15-17,19-20H2,1-4,6-11H3/t25?,27-,29-/m0/s1
• InChIKey: ORKWWYQGHXGGCE-NJZVCLLNSA-N
• XLogP: 7.24
• TPSA: 109.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate?

The IUPAC name of prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate (CID 89018195) is prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate.

What is the SMILES notation for prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate?

The canonical SMILES for prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate is C=C(C)OC(=O)N1C(=O)C(=C(C)C)C[C@H](OC(=O)OC(C)(C)C)[C@@H]1CC(Cc1ccc(OC)c(OCCCOC)c1)C(C)C.

What is the InChIKey of prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate?

The InChIKey is ORKWWYQGHXGGCE-NJZVCLLNSA-N. The full InChI is InChI=1S/C34H51NO9/c1-21(2)25(17-24-13-14-28(40-11)30(18-24)41-16-12-15-39-10)19-27-29(43-33(38)44-34(7,8)9)20-26(22(3)4)31(36)35(27)32(37)42-23(5)6/h13-14,18,21,25,27,29H,5,12,15-17,19-20H2,1-4,6-11H3/t25?,27-,29-/m0/s1.

What are the key properties of prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate?

prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate has a molecular weight of 617.78 g/mol, XLogP of 7.24, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl (2S,3S)-2-[2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-oxo-5-propan-2-ylidenepiperidine-1-carboxylate is sourced from PubChem (CID 89018195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).