[(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'}

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

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Related Compounds

1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one
CID 24817813
[(2S)-1-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol
CID 24819555
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
1-[[4-(4-Fluorophenoxy)phenyl]methyl]-4-hydroxypyrrolidin-2-one
CID 22293114
5-[(4-Fluorophenoxy)methyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 53967319
(5S)-5-[(4-fluorophenoxy)methyl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 70109673
[1-[[4-(4-Fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate
CID 87951462
(4S,5S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
CID 166565005
(4S,5S)-1-[[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxyphenyl]methyl]-4-hydroxy-5-methylpyrrolidin-2-one
CID 170418995
(3R,4S)-3-fluoro-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 171651324
methyl (2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-methyl-4-methylsulfanyl-5-oxopyrrolidine-2-carboxylate
CID 11383087
(5S)-4-hydroxy-1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]pyrrolidin-2-one
CID 101575645

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).