(5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane

C27H45NO5 — CID 123727477

About (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane

(5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane (PubChem CID 123727477) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane.

Molecular Properties

• Compound Name: (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane
• PubChem CID: 123727477
• Molecular Formula: C27H45NO5
• Molecular Weight: 463.66 g/mol
• Exact Mass: 463.33
• IUPAC Name: (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane
• SMILES: CC(C)C.COCCCOc1cc([C@H]2[C@H](C(C)C)C[C@@H]([C@@H]3CCC(=O)O3)N2C)ccc1OC
• InChI: InChI=1S/C23H35NO5.C4H10/c1-15(2)17-14-18(19-9-10-22(25)29-19)24(3)23(17)16-7-8-20(27-5)21(13-16)28-12-6-11-26-4;1-4(2)3/h7-8,13,15,17-19,23H,6,9-12,14H2,1-5H3;4H,1-3H3/t17-,18-,19-,23-;/m0./s1
• InChIKey: VULCXGWMXNQUAG-VQJZFMNISA-N
• XLogP: 5.50
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane?

The IUPAC name of (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane (CID 123727477) is (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane.

What is the SMILES notation for (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane?

The canonical SMILES for (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane is CC(C)C.COCCCOc1cc([C@H]2[C@H](C(C)C)C[C@@H]([C@@H]3CCC(=O)O3)N2C)ccc1OC.

What is the InChIKey of (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane?

The InChIKey is VULCXGWMXNQUAG-VQJZFMNISA-N. The full InChI is InChI=1S/C23H35NO5.C4H10/c1-15(2)17-14-18(19-9-10-22(25)29-19)24(3)23(17)16-7-8-20(27-5)21(13-16)28-12-6-11-26-4;1-4(2)3/h7-8,13,15,17-19,23H,6,9-12,14H2,1-5H3;4H,1-3H3/t17-,18-,19-,23-;/m0./s1.

What are the key properties of (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane?

(5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane has a molecular weight of 463.66 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2S,4S,5R)-5-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methyl-4-propan-2-ylpyrrolidin-2-yl]oxolan-2-one;2-methylpropane is sourced from PubChem (CID 123727477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).