2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol

C16H24FNO3S — CID 123416909

IUPAC2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol
SMILESCC(C)(C)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H24FNO3S/c1-16(2,3)18-10-9-12(11-18)14(19)15(17)22(20,21)13-7-5-4-6-8-13/h4-8,12,14-15,19H,9-11H2,1-3H3/t12-,14?,15?/m0/s1
InChIKeyDSFSPQPJKKCUHJ-GRTSSRMGSA-N
MW329.44 g/mol
LogP2.24
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol

2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol (PubChem CID 123416909) has the molecular formula C16H24FNO3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol
PubChem CID123416909
Molecular FormulaC16H24FNO3S
Molecular Weight329.44 g/mol
Exact Mass329.15
IUPAC Name2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol
SMILESCC(C)(C)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H24FNO3S/c1-16(2,3)18-10-9-12(11-18)14(19)15(17)22(20,21)13-7-5-4-6-8-13/h4-8,12,14-15,19H,9-11H2,1-3H3/t12-,14?,15?/m0/s1
InChIKeyDSFSPQPJKKCUHJ-GRTSSRMGSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(Benzenesulfonyl)ethyl]piperidin-4-yl]methanol
CID 51080704
CID 59589177
CID 59589177
2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol
CID 66815369
Tert-butyl 3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66815425
tert-butyl (3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 66820815
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]-2-tert-butylpyrrolidine-1-carboxylic acid
CID 66820816
(3S)-3-[2-(benzenesulfonyl)-2-fluoro-1-hydroxyethyl]pyrrolidine-1-carboxylic acid
CID 68773517
(3R,4S)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
CID 140507732
(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
CID 140545345
(3S,4R)-1-ethyl-4-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 145736769
1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
CID 135050190
[1-[2-(2-Fluorophenyl)sulfanylethyl]pyrrolidin-3-yl]methanol
CID 55064369

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol?
The IUPAC name of 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol (CID 123416909) is 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol is CC(C)(C)N1CC[C@H](C(O)C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol?
The InChIKey is DSFSPQPJKKCUHJ-GRTSSRMGSA-N. The full InChI is InChI=1S/C16H24FNO3S/c1-16(2,3)18-10-9-12(11-18)14(19)15(17)22(20,21)13-7-5-4-6-8-13/h4-8,12,14-15,19H,9-11H2,1-3H3/t12-,14?,15?/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol?
2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol has a molecular weight of 329.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol is sourced from PubChem (CID 123416909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).