tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate

C20H32N4O5S — CID 75424326

IUPACtert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(Cc3noc4c3CCCC4)C2)CC1
InChIInChI=1S/C20H32N4O5S/c1-20(2,3)28-19(25)23-8-10-24(11-9-23)30(26,27)15-12-22(13-15)14-17-16-6-4-5-7-18(16)29-21-17/h15H,4-14H2,1-3H3
InChIKeyJHHLBYRYHTWEDL-UHFFFAOYSA-N
MW440.57 g/mol
LogP1.62
Rot. Bonds4

About tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 75424326) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate
PubChem CID75424326
Molecular FormulaC20H32N4O5S
Molecular Weight440.57 g/mol
Exact Mass440.21
IUPAC Nametert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(Cc3noc4c3CCCC4)C2)CC1
InChIInChI=1S/C20H32N4O5S/c1-20(2,3)28-19(25)23-8-10-24(11-9-23)30(26,27)15-12-22(13-15)14-17-16-6-4-5-7-18(16)29-21-17/h15H,4-14H2,1-3H3
InChIKeyJHHLBYRYHTWEDL-UHFFFAOYSA-N
XLogP1.62
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
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tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate (CID 75424326) is tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(Cc3noc4c3CCCC4)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is JHHLBYRYHTWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-20(2,3)28-19(25)23-8-10-24(11-9-23)30(26,27)15-12-22(13-15)14-17-16-6-4-5-7-18(16)29-21-17/h15H,4-14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 75424326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).