ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate

C12H17FN4O4S — CID 134552969

IUPACethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H17FN4O4S/c1-2-21-11(18)8-3-10(22(14,19)20)7-17(6-8)12-15-4-9(13)5-16-12/h4-5,8,10H,2-3,6-7H2,1H3,(H2,14,19,20)/t8-,10-/m1/s1
InChIKeyJLEZZAACKLTOEL-PSASIEDQSA-N
MW332.36 g/mol
LogP-0.34
Rot. Bonds4

About ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate

ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate (PubChem CID 134552969) has the molecular formula C12H17FN4O4S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate
PubChem CID134552969
Molecular FormulaC12H17FN4O4S
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Nameethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H17FN4O4S/c1-2-21-11(18)8-3-10(22(14,19)20)7-17(6-8)12-15-4-9(13)5-16-12/h4-5,8,10H,2-3,6-7H2,1H3,(H2,14,19,20)/t8-,10-/m1/s1
InChIKeyJLEZZAACKLTOEL-PSASIEDQSA-N
XLogP-0.34
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122702602
(5R)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 126579874
1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 126568332
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
ethyl 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylate
CID 113432137
ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate
CID 134552702
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 93055536

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate (CID 134552969) is ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1C[C@@H](S(N)(=O)=O)CN(c2ncc(F)cn2)C1.
What is the InChIKey of ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate?
The InChIKey is JLEZZAACKLTOEL-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17FN4O4S/c1-2-21-11(18)8-3-10(22(14,19)20)7-17(6-8)12-15-4-9(13)5-16-12/h4-5,8,10H,2-3,6-7H2,1H3,(H2,14,19,20)/t8-,10-/m1/s1.
What are the key properties of ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate?
ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-1-(5-fluoropyrimidin-2-yl)-5-sulfamoylpiperidine-3-carboxylate is sourced from PubChem (CID 134552969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).