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

C19H21NO6S — CID 87950646

IUPAC[(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@H]1CO
InChIInChI=1S/C19H21NO6S/c1-27(23,24)26-18-11-19(22)20(17(18)13-21)12-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyHDSGTLPGCLSVOR-ROUUACIJSA-N
MW391.45 g/mol
LogP1.92
Rot. Bonds7

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

[(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 87950646) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID87950646
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CC(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@H]1CO
InChIInChI=1S/C19H21NO6S/c1-27(23,24)26-18-11-19(22)20(17(18)13-21)12-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyHDSGTLPGCLSVOR-ROUUACIJSA-N
XLogP1.92
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate (CID 87950646) is [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CC(=O)N(Cc2ccc(Oc3ccccc3)cc2)[C@H]1CO.
What is the InChIKey of [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is HDSGTLPGCLSVOR-ROUUACIJSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-27(23,24)26-18-11-19(22)20(17(18)13-21)12-14-7-9-16(10-8-14)25-15-5-3-2-4-6-15/h2-10,17-18,21H,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate?
[(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 391.45 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(hydroxymethyl)-5-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 87950646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).