ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate

C17H25NO4S — CID 125139045

IUPACethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C17H25NO4S/c1-5-22-16(19)17(13(2)3)10-11-18(12-17)14-8-6-7-9-15(14)23(4,20)21/h6-9,13H,5,10-12H2,1-4H3/t17-/m0/s1
InChIKeyKEFXMHAFEBXPPN-KRWDZBQOSA-N
MW339.46 g/mol
LogP2.51
Rot. Bonds5

About ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 125139045) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID125139045
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C17H25NO4S/c1-5-22-16(19)17(13(2)3)10-11-18(12-17)14-8-6-7-9-15(14)23(4,20)21/h6-9,13H,5,10-12H2,1-4H3/t17-/m0/s1
InChIKeyKEFXMHAFEBXPPN-KRWDZBQOSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
CID 124626361
ethyl (3S)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 100673630
ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 100673642
4-methyl-1-(2-methylsulfonylphenyl)piperidin-4-ol
CID 80702471
ethyl 1-(2-amino-2-methylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 120857952
ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 68853998
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 122033578
ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99841061
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
3-methyl-1-(2-sulfamoylphenyl)pyrrolidine-3-carboxylic acid
CID 55166923
ethyl 4-[2-(2-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 22307253

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate (CID 125139045) is ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(C(C)C)CCN(c2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is KEFXMHAFEBXPPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-22-16(19)17(13(2)3)10-11-18(12-17)14-8-6-7-9-15(14)23(4,20)21/h6-9,13H,5,10-12H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 125139045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).