methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate

C10H16F3NO4S — CID 83058244

IUPACmethyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-18-9(15)8-3-5-14(7-8)19(16,17)6-2-4-10(11,12)13/h8H,2-7H2,1H3
InChIKeyBNXNJRNQWGYLDR-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.15
Rot. Bonds5

About methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate

methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate (PubChem CID 83058244) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
PubChem CID83058244
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Namemethyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-18-9(15)8-3-5-14(7-8)19(16,17)6-2-4-10(11,12)13/h8H,2-7H2,1H3
InChIKeyBNXNJRNQWGYLDR-UHFFFAOYSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(2,2,3,3,3-Pentafluoropropoxy)ethylsulfonyl-propylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 141939946
1,1,2,2-Tetrafluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 170407408
1,1,2-Trifluoro-4-(1-methylpyrrolidine-3-carbonyl)oxybutane-1-sulfonic acid
CID 177070545
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
Methyl 4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoate
CID 61460309
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(2-Ethoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709257
1-(2-Ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709615

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate (CID 83058244) is methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate?
The InChIKey is BNXNJRNQWGYLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-18-9(15)8-3-5-14(7-8)19(16,17)6-2-4-10(11,12)13/h8H,2-7H2,1H3.
What are the key properties of methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate?
methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate has a molecular weight of 303.30 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 83058244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).