1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate

C13H20FN3O3S — CID 142782121

IUPAC1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C13H20FN3O3S/c1-3-21(18,19)20-10(2)11-4-6-17(7-5-11)13-15-8-12(14)9-16-13/h8-11H,3-7H2,1-2H3
InChIKeyOPQYFIFOBVKZHB-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.59
Rot. Bonds5

About 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate

1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate (PubChem CID 142782121) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate.

Molecular Properties

Compound Name1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate
PubChem CID142782121
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)C1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C13H20FN3O3S/c1-3-21(18,19)20-10(2)11-4-6-17(7-5-11)13-15-8-12(14)9-16-13/h8-11H,3-7H2,1-2H3
InChIKeyOPQYFIFOBVKZHB-UHFFFAOYSA-N
XLogP1.59
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
2-Ethylsulfonyl-9-(5-fluoropyrimidin-2-yl)-2,9-diazaspiro[4.5]decane
CID 118739087
9-(5-Fluoropyrimidin-2-yl)-2-propylsulfonyl-2,9-diazaspiro[4.5]decane
CID 118739088
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
4-Cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131650300
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-5-fluoropyrimidine
CID 129524224
[1-[5-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl] methanesulfonate
CID 57708366
[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]methyl methanesulfonate
CID 86638746
(+/-)-1-[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]ethyl methanesulfonate
CID 86638748
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 122701377
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122701506

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate?
The IUPAC name of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate (CID 142782121) is 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate.
What is the SMILES notation for 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate?
The canonical SMILES for 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate is CCS(=O)(=O)OC(C)C1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate?
The InChIKey is OPQYFIFOBVKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-3-21(18,19)20-10(2)11-4-6-17(7-5-11)13-15-8-12(14)9-16-13/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate?
1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate has a molecular weight of 317.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]ethyl ethanesulfonate is sourced from PubChem (CID 142782121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).