methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate

C15H21NO4S — CID 112732202

IUPACmethyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCCCc1ccc(S(=O)(=O)N2CCC(C(=O)OC)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-3-4-12-5-7-14(8-6-12)21(18,19)16-10-9-13(11-16)15(17)20-2/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyXJXKWNAIXXAZFP-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.82
Rot. Bonds5

About methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 112732202) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID112732202
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCCCc1ccc(S(=O)(=O)N2CCC(C(=O)OC)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-3-4-12-5-7-14(8-6-12)21(18,19)16-10-9-13(11-16)15(17)20-2/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyXJXKWNAIXXAZFP-UHFFFAOYSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
(3R)-1-(4-propylphenyl)sulfonylpyrrolidin-3-ol
CID 66291747
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(4-propylphenyl)piperidine-3-carboxamide
CID 9225422
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
N-methyl-1-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977456
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
1-(4-methoxyphenyl)sulfonyl-N-[2-(4-propylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164395

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate (CID 112732202) is methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate is CCCc1ccc(S(=O)(=O)N2CCC(C(=O)OC)C2)cc1.
What is the InChIKey of methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is XJXKWNAIXXAZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-4-12-5-7-14(8-6-12)21(18,19)16-10-9-13(11-16)15(17)20-2/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 112732202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).