ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate

C17H21F2NO4S — CID 167766735

IUPACethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CCN(S(=O)(=O)c2cc(F)c(C)cc2F)C1
InChIInChI=1S/C17H21F2NO4S/c1-4-6-17(16(21)24-5-2)7-8-20(11-17)25(22,23)15-10-13(18)12(3)9-14(15)19/h4,9-10H,1,5-8,11H2,2-3H3
InChIKeyORNJXSMXLKOKBQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.79
Rot. Bonds6

About ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate

ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 167766735) has the molecular formula C17H21F2NO4S and a molecular weight of 373.42 g/mol. Its IUPAC name is ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID167766735
Molecular FormulaC17H21F2NO4S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Nameethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OCC)CCN(S(=O)(=O)c2cc(F)c(C)cc2F)C1
InChIInChI=1S/C17H21F2NO4S/c1-4-6-17(16(21)24-5-2)7-8-20(11-17)25(22,23)15-10-13(18)12(3)9-14(15)19/h4,9-10H,1,5-8,11H2,2-3H3
InChIKeyORNJXSMXLKOKBQ-UHFFFAOYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate (CID 167766735) is ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate is C=CCC1(C(=O)OCC)CCN(S(=O)(=O)c2cc(F)c(C)cc2F)C1.
What is the InChIKey of ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is ORNJXSMXLKOKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4S/c1-4-6-17(16(21)24-5-2)7-8-20(11-17)25(22,23)15-10-13(18)12(3)9-14(15)19/h4,9-10H,1,5-8,11H2,2-3H3.
What are the key properties of ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate?
ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-difluoro-4-methylphenyl)sulfonyl-3-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 167766735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).