2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate

C13H14FN2O6S- — CID 8829293

IUPAC2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O6S/c14-8-1-3-10(4-2-8)23(21,22)16-7-9(17)5-11(16)13(20)15-6-12(18)19/h1-4,9,11,17H,5-7H2,(H,15,20)(H,18,19)/p-1/t9-,11-/m0/s1
InChIKeyWYBFWLSQRDMZNG-ONGXEEELSA-M
MW345.33 g/mol
LogP-2.18
Rot. Bonds5

About 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate

2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate (PubChem CID 8829293) has the molecular formula C13H14FN2O6S- and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate
PubChem CID8829293
Molecular FormulaC13H14FN2O6S-
Molecular Weight345.33 g/mol
Exact Mass345.06
IUPAC Name2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O6S/c14-8-1-3-10(4-2-8)23(21,22)16-7-9(17)5-11(16)13(20)15-6-12(18)19/h1-4,9,11,17H,5-7H2,(H,15,20)(H,18,19)/p-1/t9-,11-/m0/s1
InChIKeyWYBFWLSQRDMZNG-ONGXEEELSA-M
XLogP-2.18
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
(2S,4S)-N-[2-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 40957516
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41255621
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4843809
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196927
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007880
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate (CID 8829293) is 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate is O=C([O-])CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is WYBFWLSQRDMZNG-ONGXEEELSA-M. The full InChI is InChI=1S/C13H15FN2O6S/c14-8-1-3-10(4-2-8)23(21,22)16-7-9(17)5-11(16)13(20)15-6-12(18)19/h1-4,9,11,17H,5-7H2,(H,15,20)(H,18,19)/p-1/t9-,11-/m0/s1.
What are the key properties of 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate?
2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 345.33 g/mol, XLogP of -2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 8829293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).