tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate

C21H28ClFN2O5S — CID 118540445

IUPACtert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1
InChIInChI=1S/C21H28ClFN2O5S/c1-19(2,3)17-24-14-8-7-13(22)16(15(14)29-17)31(27,28)21(23)9-11-25(12-10-21)18(26)30-20(4,5)6/h7-8H,9-12H2,1-6H3
InChIKeyPJZHPVOHVICGOA-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.25
Rot. Bonds2

About tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 118540445) has the molecular formula C21H28ClFN2O5S and a molecular weight of 474.98 g/mol. Its IUPAC name is tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate
PubChem CID118540445
Molecular FormulaC21H28ClFN2O5S
Molecular Weight474.98 g/mol
Exact Mass474.14
IUPAC Nametert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1
InChIInChI=1S/C21H28ClFN2O5S/c1-19(2,3)17-24-14-8-7-13(22)16(15(14)29-17)31(27,28)21(23)9-11-25(12-10-21)18(26)30-20(4,5)6/h7-8H,9-12H2,1-6H3
InChIKeyPJZHPVOHVICGOA-UHFFFAOYSA-N
XLogP5.25
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate (CID 118540445) is tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)CC1.
What is the InChIKey of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is PJZHPVOHVICGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O5S/c1-19(2,3)17-24-14-8-7-13(22)16(15(14)29-17)31(27,28)21(23)9-11-25(12-10-21)18(26)30-20(4,5)6/h7-8H,9-12H2,1-6H3.
What are the key properties of tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 474.98 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 118540445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).