[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C19H24FNO3S — CID 7355195

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H24FNO3S/c1-14(19(23)21-12-11-15-7-3-2-4-8-15)24-18(22)13-25-17-10-6-5-9-16(17)20/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyONXXVFWXBSUQFA-AWEZNQCLSA-N
MW365.47 g/mol
LogP3.86
Rot. Bonds8

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355195) has the molecular formula C19H24FNO3S and a molecular weight of 365.47 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355195
Molecular FormulaC19H24FNO3S
Molecular Weight365.47 g/mol
Exact Mass365.15
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H24FNO3S/c1-14(19(23)21-12-11-15-7-3-2-4-8-15)24-18(22)13-25-17-10-6-5-9-16(17)20/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyONXXVFWXBSUQFA-AWEZNQCLSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 2571522
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-fluorophenyl)sulfanyl]acetate
CID 24819803

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355195) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is C[C@H](OC(=O)CSc1ccccc1F)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is ONXXVFWXBSUQFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24FNO3S/c1-14(19(23)21-12-11-15-7-3-2-4-8-15)24-18(22)13-25-17-10-6-5-9-16(17)20/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 365.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).