ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate

C20H32FN3O3S — CID 123488689

IUPACethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(ON[C@H](CCNCCF)CSc2ccccc2)CC1
InChIInChI=1S/C20H32FN3O3S/c1-2-26-20(25)24-14-9-18(10-15-24)27-23-17(8-12-22-13-11-21)16-28-19-6-4-3-5-7-19/h3-7,17-18,22-23H,2,8-16H2,1H3/t17-/m1/s1
InChIKeyIPKPQDPAARPFJX-QGZVFWFLSA-N
MW413.56 g/mol
LogP3.24
Rot. Bonds12

About ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate

ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate (PubChem CID 123488689) has the molecular formula C20H32FN3O3S and a molecular weight of 413.56 g/mol. Its IUPAC name is ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate
PubChem CID123488689
Molecular FormulaC20H32FN3O3S
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Nameethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(ON[C@H](CCNCCF)CSc2ccccc2)CC1
InChIInChI=1S/C20H32FN3O3S/c1-2-26-20(25)24-14-9-18(10-15-24)27-23-17(8-12-22-13-11-21)16-28-19-6-4-3-5-7-19/h3-7,17-18,22-23H,2,8-16H2,1H3/t17-/m1/s1
InChIKeyIPKPQDPAARPFJX-QGZVFWFLSA-N
XLogP3.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
(3R)-1-N-(2-fluoroethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 87257708
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(4-ethoxyphenyl)-phenylmethoxy]piperidine-1-carboxylate
CID 10385289
ethyl 4-(3-phenylbutylcarbamoylamino)piperidine-1-carboxylate
CID 60614184
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935
ethyl 4-[[(1R)-1-phenylethyl]sulfamoyl]piperidine-1-carboxylate
CID 95328331
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate (CID 123488689) is ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate is CCOC(=O)N1CCC(ON[C@H](CCNCCF)CSc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate?
The InChIKey is IPKPQDPAARPFJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H32FN3O3S/c1-2-26-20(25)24-14-9-18(10-15-24)27-23-17(8-12-22-13-11-21)16-28-19-6-4-3-5-7-19/h3-7,17-18,22-23H,2,8-16H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate?
ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-4-(2-fluoroethylamino)-1-phenylsulfanylbutan-2-yl]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 123488689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).