benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride

C24H23ClFNO4S — CID 139692984

IUPACbenzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C24H22FNO4S.ClH/c25-20-14-8-7-13-19(20)23-22(31(28,29)18-11-5-2-6-12-18)15-21(26-23)24(27)30-16-17-9-3-1-4-10-17;/h1-14,21-23,26H,15-16H2;1H
InChIKeyCFZLWRDTHNOYKI-UHFFFAOYSA-N
MW475.97 g/mol
LogP4.24
Rot. Bonds6

About benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride

benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 139692984) has the molecular formula C24H23ClFNO4S and a molecular weight of 475.97 g/mol. Its IUPAC name is benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID139692984
Molecular FormulaC24H23ClFNO4S
Molecular Weight475.97 g/mol
Exact Mass475.10
IUPAC Namebenzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C24H22FNO4S.ClH/c25-20-14-8-7-13-19(20)23-22(31(28,29)18-11-5-2-6-12-18)15-21(26-23)24(27)30-16-17-9-3-1-4-10-17;/h1-14,21-23,26H,15-16H2;1H
InChIKeyCFZLWRDTHNOYKI-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 19709499
4-(4-chlorophenyl)sulfonyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19700401
5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
CID 19700420
5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67661072
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
benzyl 1,3-thiazolidine-4-carboxylate;hydrochloride
CID 70055979
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate
CID 123705282
3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 140621564
benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride (CID 139692984) is benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1.
What is the InChIKey of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is CFZLWRDTHNOYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4S.ClH/c25-20-14-8-7-13-19(20)23-22(31(28,29)18-11-5-2-6-12-18)15-21(26-23)24(27)30-16-17-9-3-1-4-10-17;/h1-14,21-23,26H,15-16H2;1H.
What are the key properties of benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride?
benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 475.97 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 139692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).