benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate

C25H24FNO4S — CID 123454368

IUPACbenzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C25H24FNO4S/c1-19-7-9-21(10-8-19)25(32(29,30)23-13-11-22(26)12-14-23)15-16-27(18-25)24(28)31-17-20-5-3-2-4-6-20/h2-14H,15-18H2,1H3
InChIKeyUJNATTOSOCNDED-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.85
Rot. Bonds5

About benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate

benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 123454368) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID123454368
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Namebenzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C25H24FNO4S/c1-19-7-9-21(10-8-19)25(32(29,30)23-13-11-22(26)12-14-23)15-16-27(18-25)24(28)31-17-20-5-3-2-4-6-20/h2-14H,15-18H2,1H3
InChIKeyUJNATTOSOCNDED-UHFFFAOYSA-N
XLogP4.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 174821524
(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
CID 174821526
benzyl 4-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidine-1-carboxylate
CID 21224284
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
CID 19591394
1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
CID 139746659
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate (CID 123454368) is benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate is Cc1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is UJNATTOSOCNDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-19-7-9-21(10-8-19)25(32(29,30)23-13-11-22(26)12-14-23)15-16-27(18-25)24(28)31-17-20-5-3-2-4-6-20/h2-14H,15-18H2,1H3.
What are the key properties of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123454368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).