methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate

C15H21NO4S — CID 69473161

IUPACmethyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)C(C)C)c(C2CCCN2)c1
InChIInChI=1S/C15H21NO4S/c1-10(2)21(18,19)14-7-6-11(15(17)20-3)9-12(14)13-5-4-8-16-13/h6-7,9-10,13,16H,4-5,8H2,1-3H3
InChIKeyYQCAXPWIOWBNKE-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.08
Rot. Bonds4

About methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate

methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate (PubChem CID 69473161) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate
PubChem CID69473161
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)C(C)C)c(C2CCCN2)c1
InChIInChI=1S/C15H21NO4S/c1-10(2)21(18,19)14-7-6-11(15(17)20-3)9-12(14)13-5-4-8-16-13/h6-7,9-10,13,16H,4-5,8H2,1-3H3
InChIKeyYQCAXPWIOWBNKE-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate 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

methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534
methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid
CID 67440171
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
CID 125468644
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl N-(4-cyclopropylsulfonyl-3-pyrrolidin-2-ylphenyl)carbamate
CID 72539502
methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
methyl 2-[(2S)-piperidin-2-yl]pyridine-4-carboxylate
CID 131408297
dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride
CID 120726589
methyl 5-[(2R)-pyrrolidin-2-yl]pyridine-3-carboxylate
CID 131276889
2-(5-bromo-2-methylsulfonylphenyl)pyrrolidine
CID 117489419
methyl 5-pyrrolidin-2-ylthiophene-2-carboxylate
CID 130001149

Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate?
The IUPAC name of methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate (CID 69473161) is methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate.
What is the SMILES notation for methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate?
The canonical SMILES for methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate is COC(=O)c1ccc(S(=O)(=O)C(C)C)c(C2CCCN2)c1.
What is the InChIKey of methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate?
The InChIKey is YQCAXPWIOWBNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)21(18,19)14-7-6-11(15(17)20-3)9-12(14)13-5-4-8-16-13/h6-7,9-10,13,16H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate?
methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate is sourced from PubChem (CID 69473161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).