benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C21H25NO6S — CID 20723867

IUPACbenzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCOCC1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO6S/c1-16-8-10-20(11-9-16)29(24,25)28-19-12-18(15-26-2)22(13-19)21(23)27-14-17-6-4-3-5-7-17/h3-11,18-19H,12-15H2,1-2H3
InChIKeySCTSZFCSSHRJNH-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.13
Rot. Bonds7

About benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 20723867) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID20723867
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Namebenzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCOCC1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO6S/c1-16-8-10-20(11-9-16)29(24,25)28-19-12-18(15-26-2)22(13-19)21(23)27-14-17-6-4-3-5-7-17/h3-11,18-19H,12-15H2,1-2H3
InChIKeySCTSZFCSSHRJNH-UHFFFAOYSA-N
XLogP3.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 161300123
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57247090
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 20723867) is benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is COCC1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is SCTSZFCSSHRJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-16-8-10-20(11-9-16)29(24,25)28-19-12-18(15-26-2)22(13-19)21(23)27-14-17-6-4-3-5-7-17/h3-11,18-19H,12-15H2,1-2H3.
What are the key properties of benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 20723867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).