ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate

C15H21F2NO3S — CID 151343922

IUPACethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](F)[C@@H](N[S@](=O)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C15H21F2NO3S/c1-5-21-14(19)12(17)13(18-22(20)15(2,3)4)10-7-6-8-11(16)9-10/h6-9,12-13,18H,5H2,1-4H3/t12-,13+,22-/m1/s1
InChIKeyOLAZDIOTNZNBOH-GPAUDHNESA-N
MW333.40 g/mol
LogP2.82
Rot. Bonds6

About ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate

ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate (PubChem CID 151343922) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
PubChem CID151343922
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Nameethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](F)[C@@H](N[S@](=O)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C15H21F2NO3S/c1-5-21-14(19)12(17)13(18-22(20)15(2,3)4)10-7-6-8-11(16)9-10/h6-9,12-13,18H,5H2,1-4H3/t12-,13+,22-/m1/s1
InChIKeyOLAZDIOTNZNBOH-GPAUDHNESA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
CID 122210222
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(3-nitrophenyl)acetate
CID 16756032
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate
CID 176990215
2-ethoxy-1-(3-fluorophenyl)-2-methylpropan-1-amine
CID 116726326
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate (CID 151343922) is ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate is CCOC(=O)[C@H](F)[C@@H](N[S@](=O)C(C)(C)C)c1cccc(F)c1.
What is the InChIKey of ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate?
The InChIKey is OLAZDIOTNZNBOH-GPAUDHNESA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-5-21-14(19)12(17)13(18-22(20)15(2,3)4)10-7-6-8-11(16)9-10/h6-9,12-13,18H,5H2,1-4H3/t12-,13+,22-/m1/s1.
What are the key properties of ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate?
ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate has a molecular weight of 333.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 151343922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).