methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate

C19H18ClNO6S — CID 44569037

IUPACmethyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO6S/c1-26-19(23)17-11-15(27-18(22)13-7-9-14(20)10-8-13)12-21(17)28(24,25)16-5-3-2-4-6-16/h2-10,15,17H,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyKJSDVSGSFRRLSV-WBVHZDCISA-N
MW423.87 g/mol
LogP2.50
Rot. Bonds5

About methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate (PubChem CID 44569037) has the molecular formula C19H18ClNO6S and a molecular weight of 423.87 g/mol. Its IUPAC name is methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate
PubChem CID44569037
Molecular FormulaC19H18ClNO6S
Molecular Weight423.87 g/mol
Exact Mass423.05
IUPAC Namemethyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO6S/c1-26-19(23)17-11-15(27-18(22)13-7-9-14(20)10-8-13)12-21(17)28(24,25)16-5-3-2-4-6-16/h2-10,15,17H,11-12H2,1H3/t15-,17+/m1/s1
InChIKeyKJSDVSGSFRRLSV-WBVHZDCISA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Phenacyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3970207
Ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359110
[2-(3-Chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 5258333
4-Benzoyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid methyl ester
CID 44569010
4-(4-Chloro-benzoyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569011
1-Benzenesulfonyl-4-benzoyloxy-pyrrolidine-2-carboxylicacid methyl ester
CID 44569036
4-Benzoyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylicacid methyl ester
CID 44569059
4-(4-Chloro-benzoyloxy)-1-methanesulfonyl-pyrrolidine-2-carboxylic acid methyl ester
CID 44569060
(3-Fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522127
[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate
CID 134924726
(2-Fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513822
Benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3335997

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate (CID 44569037) is methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate?
The InChIKey is KJSDVSGSFRRLSV-WBVHZDCISA-N. The full InChI is InChI=1S/C19H18ClNO6S/c1-26-19(23)17-11-15(27-18(22)13-7-9-14(20)10-8-13)12-21(17)28(24,25)16-5-3-2-4-6-16/h2-10,15,17H,11-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate has a molecular weight of 423.87 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-(benzenesulfonyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 44569037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).