[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate

C22H27NO5S — CID 22293053

IUPAC[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
SMILESCC(C)CC1C(OS(C)(=O)=O)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)13-20-21(28-29(3,25)26)14-22(24)23(20)15-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3
InChIKeyZTTXTQHXBMYGOL-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.97
Rot. Bonds8

About [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate

[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 22293053) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID22293053
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
SMILESCC(C)CC1C(OS(C)(=O)=O)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)13-20-21(28-29(3,25)26)14-22(24)23(20)15-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3
InChIKeyZTTXTQHXBMYGOL-UHFFFAOYSA-N
XLogP3.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate (CID 22293053) is [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate is CC(C)CC1C(OS(C)(=O)=O)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is ZTTXTQHXBMYGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16(2)13-20-21(28-29(3,25)26)14-22(24)23(20)15-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3.
What are the key properties of [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
[2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 417.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 22293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).