methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium

C21H34N2O2P+ — CID 90861974

About methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium

methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium (PubChem CID 90861974) has the molecular formula C21H34N2O2P+ and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium.

Molecular Properties

• Compound Name: methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium
• PubChem CID: 90861974
• Molecular Formula: C21H34N2O2P+
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.24
• IUPAC Name: methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium
• SMILES: C=[P+](C)CN1CC(C2=CC=CC(C)C=C2)C(N(C)C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C21H34N2O2P/c1-16-9-8-10-17(12-11-16)18-13-23(15-26(6)7)14-19(18)22(5)20(24)25-21(2,3)4/h8-12,16,18-19H,6,13-15H2,1-5,7H3/q+1
• InChIKey: QUKWXNVVDDVASV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium?

The IUPAC name of methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium (CID 90861974) is methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium.

What is the SMILES notation for methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium?

The canonical SMILES for methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium is C=[P+](C)CN1CC(C2=CC=CC(C)C=C2)C(N(C)C(=O)OC(C)(C)C)C1.

What is the InChIKey of methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium?

The InChIKey is QUKWXNVVDDVASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2P/c1-16-9-8-10-17(12-11-16)18-13-23(15-26(6)7)14-19(18)22(5)20(24)25-21(2,3)4/h8-12,16,18-19H,6,13-15H2,1-5,7H3/q+1.

What are the key properties of methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium?

methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium has a molecular weight of 377.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]methyl]-methylidenephosphanium is sourced from PubChem (CID 90861974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).