2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate

C21H38N2O4 — CID 91235140

About 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate

2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate (PubChem CID 91235140) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate
• PubChem CID: 91235140
• Molecular Formula: C21H38N2O4
• Molecular Weight: 382.55 g/mol
• Exact Mass: 382.28
• IUPAC Name: 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate
• SMILES: CC=C[C@@H]1C[C@@H](C(=O)OCC(C)C)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
• InChI: InChI=1S/C21H38N2O4/c1-8-10-16-12-17(20(25)27-13-14(3)4)23-18(16)19(22-15(5)24)21(6,26-7)11-9-2/h8,10,14,16-19,23H,9,11-13H2,1-7H3,(H,22,24)/t16-,17+,18-,19-,21+/m1/s1
• InChIKey: YANOEGKXHQALCB-HZVKZAKPSA-N
• XLogP: 2.82
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
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 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate?

The IUPAC name of 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate (CID 91235140) is 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate?

The canonical SMILES for 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate is CC=C[C@@H]1C[C@@H](C(=O)OCC(C)C)N[C@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC.

What is the InChIKey of 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate?

The InChIKey is YANOEGKXHQALCB-HZVKZAKPSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-8-10-16-12-17(20(25)27-13-14(3)4)23-18(16)19(22-15(5)24)21(6,26-7)11-9-2/h8,10,14,16-19,23H,9,11-13H2,1-7H3,(H,22,24)/t16-,17+,18-,19-,21+/m1/s1.

What are the key properties of 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate?

2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91235140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).