ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate

C18H25F4NO3S — CID 118314603

IUPACethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate
SMILESCCOC(=O)C(F)CC(F)(F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H25F4NO3S/c1-6-26-15(24)14(20)11-18(21,22)17(5,23-27(25)16(2,3)4)12-9-7-8-10-13(12)19/h7-10,14,23H,6,11H2,1-5H3/t14?,17-,27-/m1/s1
InChIKeyNBELMKOLDQLLDT-DMZHSQGRSA-N
MW411.46 g/mol
LogP4.02
Rot. Bonds8

About ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate

ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate (PubChem CID 118314603) has the molecular formula C18H25F4NO3S and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate
PubChem CID118314603
Molecular FormulaC18H25F4NO3S
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Nameethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate
SMILESCCOC(=O)C(F)CC(F)(F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H25F4NO3S/c1-6-26-15(24)14(20)11-18(21,22)17(5,23-27(25)16(2,3)4)12-9-7-8-10-13(12)19/h7-10,14,23H,6,11H2,1-5H3/t14?,17-,27-/m1/s1
InChIKeyNBELMKOLDQLLDT-DMZHSQGRSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate?
The IUPAC name of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate (CID 118314603) is ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate.
What is the SMILES notation for ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate?
The canonical SMILES for ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate is CCOC(=O)C(F)CC(F)(F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate?
The InChIKey is NBELMKOLDQLLDT-DMZHSQGRSA-N. The full InChI is InChI=1S/C18H25F4NO3S/c1-6-26-15(24)14(20)11-18(21,22)17(5,23-27(25)16(2,3)4)12-9-7-8-10-13(12)19/h7-10,14,23H,6,11H2,1-5H3/t14?,17-,27-/m1/s1.
What are the key properties of ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate?
ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate has a molecular weight of 411.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluoro-5-(2-fluorophenyl)hexanoate is sourced from PubChem (CID 118314603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).