[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C17H17FN4O6S — CID 41255621

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1ncccn1
InChIInChI=1S/C17H17FN4O6S/c18-11-2-4-13(5-3-11)29(26,27)22-9-12(23)8-14(22)16(25)28-10-15(24)21-17-19-6-1-7-20-17/h1-7,12,14,23H,8-10H2,(H,19,20,21,24)/t12-,14+/m1/s1
InChIKeyNBKNUZVQDYUHNP-OCCSQVGLSA-N
MW424.41 g/mol
LogP-0.08
Rot. Bonds6

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 41255621) has the molecular formula C17H17FN4O6S and a molecular weight of 424.41 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID41255621
Molecular FormulaC17H17FN4O6S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1ncccn1
InChIInChI=1S/C17H17FN4O6S/c18-11-2-4-13(5-3-11)29(26,27)22-9-12(23)8-14(22)16(25)28-10-15(24)21-17-19-6-1-7-20-17/h1-7,12,14,23H,8-10H2,(H,19,20,21,24)/t12-,14+/m1/s1
InChIKeyNBKNUZVQDYUHNP-OCCSQVGLSA-N
XLogP-0.08
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4843809
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 24686461
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3437214
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-(3-methylsulfanylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926738
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2085762
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 7041899
[2-(3-chloroanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307652
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 41255621) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NBKNUZVQDYUHNP-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H17FN4O6S/c18-11-2-4-13(5-3-11)29(26,27)22-9-12(23)8-14(22)16(25)28-10-15(24)21-17-19-6-1-7-20-17/h1-7,12,14,23H,8-10H2,(H,19,20,21,24)/t12-,14+/m1/s1.
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 424.41 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 41255621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).