[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

C20H26FNO5S — CID 7624090

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H26FNO5S/c1-15(20(24)22-13-11-16-5-3-2-4-6-16)27-19(23)12-14-28(25,26)18-9-7-17(21)8-10-18/h5,7-10,15H,2-4,6,11-14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyHRXGNUXKLADOTF-OAHLLOKOSA-N
MW411.50 g/mol
LogP2.93
Rot. Bonds9

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7624090) has the molecular formula C20H26FNO5S and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7624090
Molecular FormulaC20H26FNO5S
Molecular Weight411.50 g/mol
Exact Mass411.15
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H26FNO5S/c1-15(20(24)22-13-11-16-5-3-2-4-6-16)27-19(23)12-14-28(25,26)18-9-7-17(21)8-10-18/h5,7-10,15H,2-4,6,11-14H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyHRXGNUXKLADOTF-OAHLLOKOSA-N
XLogP2.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.93
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

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848801
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 71856999
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8688198
3-(4-acetamidophenyl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 110407414
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623956
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 8944829
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828396
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 2102964
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18078141

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7624090) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is C[C@@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is HRXGNUXKLADOTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26FNO5S/c1-15(20(24)22-13-11-16-5-3-2-4-6-16)27-19(23)12-14-28(25,26)18-9-7-17(21)8-10-18/h5,7-10,15H,2-4,6,11-14H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7624090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).