N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide

C14H19FN2O4S — CID 129345727

IUPACN-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C14H19FN2O4S/c1-16(22(2,20)21)9-14(19)17-8-12(18)7-13(17)10-3-5-11(15)6-4-10/h3-6,12-13,18H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyPWVDMRFRMPSZGB-QWHCGFSZSA-N
MW330.38 g/mol
LogP0.35
Rot. Bonds4

About N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide

N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 129345727) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID129345727
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC NameN-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCN(CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C14H19FN2O4S/c1-16(22(2,20)21)9-14(19)17-8-12(18)7-13(17)10-3-5-11(15)6-4-10/h3-6,12-13,18H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyPWVDMRFRMPSZGB-QWHCGFSZSA-N
XLogP0.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
3-(4-fluorophenoxy)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129352230
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352330
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129346150
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 129491830
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129346531
1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 100684120
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
2-(benzimidazol-1-yl)-1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352397
2-(benzimidazol-1-yl)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129352398

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide (CID 129345727) is N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide is CN(CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is PWVDMRFRMPSZGB-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-16(22(2,20)21)9-14(19)17-8-12(18)7-13(17)10-3-5-11(15)6-4-10/h3-6,12-13,18H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide?
N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 330.38 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 129345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).