1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C23H29NO6S — CID 91318205

IUPAC1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(S(C)(=O)=O)cc1.O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4.C10H14O2S/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-3-4-9-5-7-10(8-6-9)13(2,11)12/h1-3,5-6,11H,4,7-9H2,(H,15,16);5-8H,3-4H2,1-2H3/t11-;/m0./s1
InChIKeyDHLXEEHLVQLYNE-MERQFXBCSA-N
MW447.55 g/mol
LogP3.91
Rot. Bonds6

About 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 91318205) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID91318205
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(S(C)(=O)=O)cc1.O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4.C10H14O2S/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-3-4-9-5-7-10(8-6-9)13(2,11)12/h1-3,5-6,11H,4,7-9H2,(H,15,16);5-8H,3-4H2,1-2H3/t11-;/m0./s1
InChIKeyDHLXEEHLVQLYNE-MERQFXBCSA-N
XLogP3.91
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 91318205) is 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CCCc1ccc(S(C)(=O)=O)cc1.O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is DHLXEEHLVQLYNE-MERQFXBCSA-N. The full InChI is InChI=1S/C13H15NO4.C10H14O2S/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10;1-3-4-9-5-7-10(8-6-9)13(2,11)12/h1-3,5-6,11H,4,7-9H2,(H,15,16);5-8H,3-4H2,1-2H3/t11-;/m0./s1.
What are the key properties of 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 447.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91318205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).