[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C18H23FN2O5S — CID 8940241

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O5S/c1-3-10-20-17(22)13(2)26-18(23)14-8-11-21(12-9-14)27(24,25)16-6-4-15(19)5-7-16/h3-7,13-14H,1,8-12H2,2H3,(H,20,22)/t13-/m1/s1
InChIKeyGXEWYODJILMQTI-CYBMUJFWSA-N
MW398.46 g/mol
LogP1.46
Rot. Bonds7

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 8940241) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID8940241
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN2O5S/c1-3-10-20-17(22)13(2)26-18(23)14-8-11-21(12-9-14)27(24,25)16-6-4-15(19)5-7-16/h3-7,13-14H,1,8-12H2,2H3,(H,20,22)/t13-/m1/s1
InChIKeyGXEWYODJILMQTI-CYBMUJFWSA-N
XLogP1.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46622745
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493174
1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151037
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 8940241) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GXEWYODJILMQTI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c1-3-10-20-17(22)13(2)26-18(23)14-8-11-21(12-9-14)27(24,25)16-6-4-15(19)5-7-16/h3-7,13-14H,1,8-12H2,2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 8940241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).