ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate

C18H24F3NO3S — CID 11545609

IUPACethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate
SMILESC=C(C[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO3S/c1-6-25-16(23)15(22-26(24)17(3,4)5)11-12(2)13-7-9-14(10-8-13)18(19,20)21/h7-10,15,22H,2,6,11H2,1,3-5H3/t15-,26-/m1/s1
InChIKeyFWVIENWZLDDRQR-PVPMGCCUSA-N
MW391.46 g/mol
LogP4.09
Rot. Bonds7

About ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate (PubChem CID 11545609) has the molecular formula C18H24F3NO3S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate
PubChem CID11545609
Molecular FormulaC18H24F3NO3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Nameethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate
SMILESC=C(C[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO3S/c1-6-25-16(23)15(22-26(24)17(3,4)5)11-12(2)13-7-9-14(10-8-13)18(19,20)21/h7-10,15,22H,2,6,11H2,1,3-5H3/t15-,26-/m1/s1
InChIKeyFWVIENWZLDDRQR-PVPMGCCUSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
CID 143200350
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]pent-4-enoate
CID 125476863
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
CID 72669587
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-[(E)-(2-methyl-1-oxo-3H-isoquinolin-4-ylidene)methyl]pent-4-enoate
CID 11611452
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
ethyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methylidene-5-phenylpentanoate
CID 71573468

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The IUPAC name of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate (CID 11545609) is ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The canonical SMILES for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate is C=C(C[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate?
The InChIKey is FWVIENWZLDDRQR-PVPMGCCUSA-N. The full InChI is InChI=1S/C18H24F3NO3S/c1-6-25-16(23)15(22-26(24)17(3,4)5)11-12(2)13-7-9-14(10-8-13)18(19,20)21/h7-10,15,22H,2,6,11H2,1,3-5H3/t15-,26-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate?
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate has a molecular weight of 391.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate is sourced from PubChem (CID 11545609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).