tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate

C21H22F3NO3S — CID 100991718

IUPACtert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCc1ccc(S(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3NO3S/c1-13-5-11-16(12-6-13)29(27)25-17(18(25)19(26)28-20(2,3)4)14-7-9-15(10-8-14)21(22,23)24/h5-12,17-18H,1-4H3/t17-,18+,25?,29?/m1/s1
InChIKeyCNNJZQZDCDJAKS-WXPVZZDHSA-N
MW425.47 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate

tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate (PubChem CID 100991718) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
PubChem CID100991718
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Nametert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCc1ccc(S(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3NO3S/c1-13-5-11-16(12-6-13)29(27)25-17(18(25)19(26)28-20(2,3)4)14-7-9-15(10-8-14)21(22,23)24/h5-12,17-18H,1-4H3/t17-,18+,25?,29?/m1/s1
InChIKeyCNNJZQZDCDJAKS-WXPVZZDHSA-N
XLogP4.80
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate (CID 100991718) is tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate is Cc1ccc(S(=O)N2[C@H](C(=O)OC(C)(C)C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The InChIKey is CNNJZQZDCDJAKS-WXPVZZDHSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-13-5-11-16(12-6-13)29(27)25-17(18(25)19(26)28-20(2,3)4)14-7-9-15(10-8-14)21(22,23)24/h5-12,17-18H,1-4H3/t17-,18+,25?,29?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate has a molecular weight of 425.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 100991718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).