3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one

C22H30N2O5 — CID 23757752

About 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one

3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 23757752) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 23757752
• Molecular Formula: C22H30N2O5
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.22
• IUPAC Name: 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: CO[C@@H](c1ccc(N2CCOC2=O)cc1)[C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C22H30N2O5/c1-16(5-3-7-20(26)23-12-4-6-19(23)15-25)21(28-2)17-8-10-18(11-9-17)24-13-14-29-22(24)27/h3,5,8-11,16,19,21,25H,4,6-7,12-15H2,1-2H3/b5-3+/t16-,19-,21+/m0/s1
• InChIKey: JDAPDJJGUREVIW-ULTPRCSNSA-N
• XLogP: 2.90
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one (CID 23757752) is 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one is CO[C@@H](c1ccc(N2CCOC2=O)cc1)[C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is JDAPDJJGUREVIW-ULTPRCSNSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-16(5-3-7-20(26)23-12-4-6-19(23)15-25)21(28-2)17-8-10-18(11-9-17)24-13-14-29-22(24)27/h3,5,8-11,16,19,21,25H,4,6-7,12-15H2,1-2H3/b5-3+/t16-,19-,21+/m0/s1.

What are the key properties of 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one?

3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 402.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E,1R,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23757752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).