tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate

C22H30ClNO5S — CID 162024484

IUPACtert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CC(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C22H30ClNO5S/c1-21(2,3)20-24-16-9-8-15(23)19(18(16)28-20)30(26,27)14-11-13(12-14)7-10-17(25)29-22(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3
InChIKeyKWAXYZGZHLCTEL-UHFFFAOYSA-N
MW456.00 g/mol
LogP5.45
Rot. Bonds5

About tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate

tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate (PubChem CID 162024484) has the molecular formula C22H30ClNO5S and a molecular weight of 456.00 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate
PubChem CID162024484
Molecular FormulaC22H30ClNO5S
Molecular Weight456.00 g/mol
Exact Mass455.15
IUPAC Nametert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CC(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)C1
InChIInChI=1S/C22H30ClNO5S/c1-21(2,3)20-24-16-9-8-15(23)19(18(16)28-20)30(26,27)14-11-13(12-14)7-10-17(25)29-22(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3
InChIKeyKWAXYZGZHLCTEL-UHFFFAOYSA-N
XLogP5.45
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.00
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate with MolForge

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Related Compounds

2-tert-butyl-6-chloro-7-(1-ethylpiperidin-4-yl)sulfonyl-1,3-benzoxazole
CID 130191282
2-tert-butyl-6-chloro-7-(2-oxaspiro[3.3]heptan-6-ylsulfonyl)-1,3-benzoxazole;ethane
CID 144967118
trans-(1R,2R)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
CID 118540774
2-[(1S,3R)-3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentyl]isoindole-1,3-dione
CID 118540420
2-tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfonyl)-1,3-benzoxazole
CID 118540673
2-tert-butyl-6-chloro-4-deuterio-7-piperidin-4-ylsulfonyl-1,3-benzoxazole
CID 140929960
2-tert-butyl-6-chloro-7-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
CID 118540592
2-tert-butyl-6-chloro-7-(3-methyloxetan-3-yl)sulfonyl-1,3-benzoxazole
CID 118540380
tert-butyl carbamate;2-tert-butyl-7-ethylsulfonyl-6-methyl-1,3-benzoxazole
CID 123405158
6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
CID 161070166
ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate
CID 118554858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate (CID 162024484) is tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate is CC(C)(C)OC(=O)CCC1CC(S(=O)(=O)c2c(Cl)ccc3nc(C(C)(C)C)oc23)C1.
What is the InChIKey of tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate?
The InChIKey is KWAXYZGZHLCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO5S/c1-21(2,3)20-24-16-9-8-15(23)19(18(16)28-20)30(26,27)14-11-13(12-14)7-10-17(25)29-22(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3.
What are the key properties of tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate?
tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate has a molecular weight of 456.00 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl]propanoate is sourced from PubChem (CID 162024484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).