methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate

C14H17NO6S — CID 44569059

IUPACmethyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C14H17NO6S/c1-20-14(17)12-8-11(9-15(12)22(2,18)19)21-13(16)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyNRJRPHNKSXXZCS-NEPJUHHUSA-N
MW327.36 g/mol
LogP0.42
Rot. Bonds4

About methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 44569059) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID44569059
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(C)(=O)=O
InChIInChI=1S/C14H17NO6S/c1-20-14(17)12-8-11(9-15(12)22(2,18)19)21-13(16)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyNRJRPHNKSXXZCS-NEPJUHHUSA-N
XLogP0.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Methanesulfonyl-4-(3-phenyl-acryloyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569081
Benzoic acid [(2S)-1-methylpyrrolidine-2-yl]methyl ester
CID 73351944
4-Benzoyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid methyl ester
CID 44569010
1-Benzenesulfonyl-4-benzoyloxy-pyrrolidine-2-carboxylicacid methyl ester
CID 44569036
1-Benzenesulfonyl-4-(4-chloro-benzoyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569037
4-(4-Chloro-benzoyloxy)-1-methanesulfonyl-pyrrolidine-2-carboxylic acid methyl ester
CID 44569060
Benzyl 2-benzyl-1-(methylsulfonyl)pyrrolidine-2-carboxylate
CID 46884737
(4R)-4-(Benzoyloxy)-L-proline
CID 57332579
[(2R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]methyl 2-fluorobenzoate
CID 95787369
Methyl (2S,4R)-4-(benzoyloxy)-2-pyrrolidinecarboxylate, AldrichCPR
CID 42609657
(2S,4R)-1-acetyl-4-benzoyloxypyrrolidine-2-carboxylic acid
CID 100969059
[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(3-oxobut-1-en-2-yl)pyrrolidin-3-yl] benzoate
CID 134924726

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate (CID 44569059) is methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is NRJRPHNKSXXZCS-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-20-14(17)12-8-11(9-15(12)22(2,18)19)21-13(16)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-benzoyloxy-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44569059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).