(1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H25NO7S — CID 90204208

IUPAC(1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOCC(OC)(OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C22H25NO7S/c1-28-16-22(29-2,18-7-4-3-5-8-18)30-21(25)20-9-6-14-23(20)31(26,27)19-12-10-17(15-24)11-13-19/h3-5,7-8,10-13,15,20H,6,9,14,16H2,1-2H3/t20-,22?/m0/s1
InChIKeyFHZAEDZFACTPLA-AIBWNMTMSA-N
MW447.51 g/mol
LogP2.34
Rot. Bonds9

About (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate

(1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 90204208) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID90204208
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOCC(OC)(OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C22H25NO7S/c1-28-16-22(29-2,18-7-4-3-5-8-18)30-21(25)20-9-6-14-23(20)31(26,27)19-12-10-17(15-24)11-13-19/h3-5,7-8,10-13,15,20H,6,9,14,16H2,1-2H3/t20-,22?/m0/s1
InChIKeyFHZAEDZFACTPLA-AIBWNMTMSA-N
XLogP2.34
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998

Frequently Asked Questions

What is the IUPAC name of (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 90204208) is (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate is COCC(OC)(OC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C=O)cc1)c1ccccc1.
What is the InChIKey of (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is FHZAEDZFACTPLA-AIBWNMTMSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-28-16-22(29-2,18-7-4-3-5-8-18)30-21(25)20-9-6-14-23(20)31(26,27)19-12-10-17(15-24)11-13-19/h3-5,7-8,10-13,15,20H,6,9,14,16H2,1-2H3/t20-,22?/m0/s1.
What are the key properties of (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate?
(1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethoxy-1-phenylethyl) (2S)-1-(4-formylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90204208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).