[2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C17H23FN2O5S — CID 7739741

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O5S/c1-12(2)19-16(21)11-25-17(22)13-7-9-20(10-8-13)26(23,24)15-5-3-14(18)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,19,21)
InChIKeyIMXRJACXXMRBSQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.29
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 7739741) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID7739741
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O5S/c1-12(2)19-16(21)11-25-17(22)13-7-9-20(10-8-13)26(23,24)15-5-3-14(18)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,19,21)
InChIKeyIMXRJACXXMRBSQ-UHFFFAOYSA-N
XLogP1.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 7739741) is [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IMXRJACXXMRBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-12(2)19-16(21)11-25-17(22)13-7-9-20(10-8-13)26(23,24)15-5-3-14(18)4-6-15/h3-6,12-13H,7-11H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 7739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).