1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C23H40N2O6 — CID 134945540

About 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 134945540) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 134945540
• Molecular Formula: C23H40N2O6
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.29
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
• SMILES: C/C=C\[C@@H]1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
• InChI: InChI=1S/C23H40N2O6/c1-10-12-16-14-17(20(27)29-8)25(21(28)31-22(4,5)6)18(16)19(24-15(3)26)23(7,30-9)13-11-2/h10,12,16-19H,11,13-14H2,1-9H3,(H,24,26)/b12-10-/t16-,17-,18-,19-,23+/m1/s1
• InChIKey: YGSBIORAUQFWRX-LWCOMDDYSA-N
• XLogP: 3.44
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 134945540) is 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C\[C@@H]1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is YGSBIORAUQFWRX-LWCOMDDYSA-N. The full InChI is InChI=1S/C23H40N2O6/c1-10-12-16-14-17(20(27)29-8)25(21(28)31-22(4,5)6)18(16)19(24-15(3)26)23(7,30-9)13-11-2/h10,12,16-19H,11,13-14H2,1-9H3,(H,24,26)/b12-10-/t16-,17-,18-,19-,23+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 440.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134945540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).