tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate

C18H22F3NO3S — CID 87831297

IUPACtert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CS2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F3NO3S/c1-17(2,3)25-16(23)22-9-18(10-26-18)6-12(22)8-24-7-11-4-14(20)15(21)5-13(11)19/h4-5,12H,6-10H2,1-3H3/t12-,18-/m0/s1
InChIKeyYULFJGTUVBMBSP-SGTLLEGYSA-N
MW389.44 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate

tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 87831297) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate
PubChem CID87831297
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Nametert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CS2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C18H22F3NO3S/c1-17(2,3)25-16(23)22-9-18(10-26-18)6-12(22)8-24-7-11-4-14(20)15(21)5-13(11)19/h4-5,12H,6-10H2,1-3H3/t12-,18-/m0/s1
InChIKeyYULFJGTUVBMBSP-SGTLLEGYSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate (CID 87831297) is tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(CS2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is YULFJGTUVBMBSP-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H22F3NO3S/c1-17(2,3)25-16(23)22-9-18(10-26-18)6-12(22)8-24-7-11-4-14(20)15(21)5-13(11)19/h4-5,12H,6-10H2,1-3H3/t12-,18-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate?
tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-5-[(2,4,5-trifluorophenyl)methoxymethyl]-1-thia-6-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 87831297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).