trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide

C26H35IN2O3 — CID 87521326

IUPACtrimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](C[N+](C)(C)C)CC1Cc1ccc(-c2ccccc2)cc1.[I-]
InChIInChI=1S/C26H35N2O3.HI/c1-26(2,3)31-25(30)27-23(17-22(24(27)29)18-28(4,5)6)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20;/h7-15,22-23H,16-18H2,1-6H3;1H/q+1;/p-1/t22-,23?;/m0./s1
InChIKeyASNDHGJAPIMZTG-OSMMWLIYSA-M
MW550.48 g/mol
LogP1.76
Rot. Bonds5

About trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide

trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide (PubChem CID 87521326) has the molecular formula C26H35IN2O3 and a molecular weight of 550.48 g/mol. Its IUPAC name is trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
PubChem CID87521326
Molecular FormulaC26H35IN2O3
Molecular Weight550.48 g/mol
Exact Mass550.17
IUPAC Nametrimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H](C[N+](C)(C)C)CC1Cc1ccc(-c2ccccc2)cc1.[I-]
InChIInChI=1S/C26H35N2O3.HI/c1-26(2,3)31-25(30)27-23(17-22(24(27)29)18-28(4,5)6)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20;/h7-15,22-23H,16-18H2,1-6H3;1H/q+1;/p-1/t22-,23?;/m0./s1
InChIKeyASNDHGJAPIMZTG-OSMMWLIYSA-M
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?
The IUPAC name of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide (CID 87521326) is trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide.
What is the SMILES notation for trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?
The canonical SMILES for trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide is CC(C)(C)OC(=O)N1C(=O)[C@H](C[N+](C)(C)C)CC1Cc1ccc(-c2ccccc2)cc1.[I-].
What is the InChIKey of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?
The InChIKey is ASNDHGJAPIMZTG-OSMMWLIYSA-M. The full InChI is InChI=1S/C26H35N2O3.HI/c1-26(2,3)31-25(30)27-23(17-22(24(27)29)18-28(4,5)6)16-19-12-14-21(15-13-19)20-10-8-7-9-11-20;/h7-15,22-23H,16-18H2,1-6H3;1H/q+1;/p-1/t22-,23?;/m0./s1.
What are the key properties of trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide?
trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide has a molecular weight of 550.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide is sourced from PubChem (CID 87521326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).