(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid

C20H31FN4O8 — CID 138741202

IUPAC(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
SMILESCCN1C(=O)N(O[C@@H](F)C(=O)O)C=C(C)[C@H]1C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31FN4O8/c1-6-23-14(12(2)10-25(18(23)29)33-15(21)17(27)28)16(26)22-31-11-13-8-7-9-24(13)19(30)32-20(3,4)5/h10,13-15H,6-9,11H2,1-5H3,(H,22,26)(H,27,28)/t13-,14-,15+/m0/s1
InChIKeyFRJZOSVQLDMTKV-SOUVJXGZSA-N
MW474.49 g/mol
LogP1.78
Rot. Bonds8

About (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid

(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid (PubChem CID 138741202) has the molecular formula C20H31FN4O8 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
PubChem CID138741202
Molecular FormulaC20H31FN4O8
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
SMILESCCN1C(=O)N(O[C@@H](F)C(=O)O)C=C(C)[C@H]1C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H31FN4O8/c1-6-23-14(12(2)10-25(18(23)29)33-15(21)17(27)28)16(26)22-31-11-13-8-7-9-24(13)19(30)32-20(3,4)5/h10,13-15H,6-9,11H2,1-5H3,(H,22,26)(H,27,28)/t13-,14-,15+/m0/s1
InChIKeyFRJZOSVQLDMTKV-SOUVJXGZSA-N
XLogP1.78
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 142306546
tert-butyl (2S)-2-[[[(4S)-3-ethyl-1-hydroxy-2-oxo-1,3-diazinane-4-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 126722836
tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 118086804
tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 118086747
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134177579
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
CID 22001447
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
CID 138971514
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid (CID 138741202) is (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid is CCN1C(=O)N(O[C@@H](F)C(=O)O)C=C(C)[C@H]1C(=O)NOC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
The InChIKey is FRJZOSVQLDMTKV-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H31FN4O8/c1-6-23-14(12(2)10-25(18(23)29)33-15(21)17(27)28)16(26)22-31-11-13-8-7-9-24(13)19(30)32-20(3,4)5/h10,13-15H,6-9,11H2,1-5H3,(H,22,26)(H,27,28)/t13-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
(2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid has a molecular weight of 474.49 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-3-ethyl-5-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxycarbamoyl]-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 138741202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).