tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate

C17H22N2O4S — CID 71630000

IUPACtert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-8-12(9-11-19)24(21)15-18-13-6-4-5-7-14(13)22-15/h4-7,12H,8-11H2,1-3H3
InChIKeyHHJJYODYPDRFQZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate

tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate (PubChem CID 71630000) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
PubChem CID71630000
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nametert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-8-12(9-11-19)24(21)15-18-13-6-4-5-7-14(13)22-15/h4-7,12H,8-11H2,1-3H3
InChIKeyHHJJYODYPDRFQZ-UHFFFAOYSA-N
XLogP3.33
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(S)-(5-nitro-1,3-benzoxazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171116
tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
CID 71629995
tert-butyl (3S)-3-(3-chloroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629390
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
CID 96845532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate (CID 71630000) is tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)c2nc3ccccc3o2)CC1.
What is the InChIKey of tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate?
The InChIKey is HHJJYODYPDRFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-8-12(9-11-19)24(21)15-18-13-6-4-5-7-14(13)22-15/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate?
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate is sourced from PubChem (CID 71630000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).