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

C19H21NO5S — CID 86587725

IUPAC[(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
SMILESC[C@H]1[C@@H](OS(C)(=O)=O)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-14-18(25-26(2,22)23)12-19(21)20(14)13-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyZQTKSXGAUDMPLJ-KSSFIOAISA-N
MW375.45 g/mol
LogP2.94
Rot. Bonds6

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

[(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 86587725) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID86587725
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
SMILESC[C@H]1[C@@H](OS(C)(=O)=O)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-14-18(25-26(2,22)23)12-19(21)20(14)13-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyZQTKSXGAUDMPLJ-KSSFIOAISA-N
XLogP2.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.94
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 [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate (CID 86587725) is [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate is C[C@H]1[C@@H](OS(C)(=O)=O)CC(=O)N1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is ZQTKSXGAUDMPLJ-KSSFIOAISA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-18(25-26(2,22)23)12-19(21)20(14)13-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
[(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 375.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-methyl-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 86587725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).