methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate

C15H19NO4S — CID 119051102

IUPACmethyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-20-15(17)14-10-16(21(18,19)12-7-8-12)9-13(14)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t13-,14+/m0/s1
InChIKeyQRDKCENAHSCNCM-UONOGXRCSA-N
MW309.39 g/mol
LogP1.37
Rot. Bonds4

About methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate

methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate (PubChem CID 119051102) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
PubChem CID119051102
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO4S/c1-20-15(17)14-10-16(21(18,19)12-7-8-12)9-13(14)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t13-,14+/m0/s1
InChIKeyQRDKCENAHSCNCM-UONOGXRCSA-N
XLogP1.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(3-fluorophenyl)-3-pyrrolidinecarboxylic acid
CID 72842530
(3S*,4S*)-1-(benzylsulfonyl)-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72851628
(3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(2-methylphenyl)-3-pyrrolidinecarboxylic acid
CID 72872628
methyl (3R,4S)-4-(2,4-difluorophenyl)-1-(ethylsulfamoyl)pyrrolidine-3-carboxylate
CID 121532192
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 164632597
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylate
CID 140907756
methyl (2S,4S)-1-methyl-2-sulfanyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 153527159
tert-butyl (4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-3-carboxylate
CID 134971791
methyl (2S,3S)-2-(3-fluorophenyl)-1-(2-trimethylsilylethylsulfonyl)pyrrolidine-3-carboxylate
CID 16107617
(3S*,4R*)-4-(4-fluorophenyl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 72848673
(3S*,4R*)-4-(3-fluorophenyl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 72901849
(3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(4-fluorophenyl)-3-pyrrolidinecarboxylic acid
CID 72916350

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate (CID 119051102) is methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is QRDKCENAHSCNCM-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-15(17)14-10-16(21(18,19)12-7-8-12)9-13(14)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate?
methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 119051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).