tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate

C21H31NO6S — CID 67554682

IUPACtert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate
SMILESCC1(COc2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)cc2)CNC1
InChIInChI=1S/C21H31NO6S/c1-19(2,3)28-18(23)21(9-11-26-12-10-21)29(24,25)17-7-5-16(6-8-17)27-15-20(4)13-22-14-20/h5-8,22H,9-15H2,1-4H3
InChIKeyREZQACFBFZEFEF-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate (PubChem CID 67554682) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate
PubChem CID67554682
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Nametert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate
SMILESCC1(COc2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)cc2)CNC1
InChIInChI=1S/C21H31NO6S/c1-19(2,3)28-18(23)21(9-11-26-12-10-21)29(24,25)17-7-5-16(6-8-17)27-15-20(4)13-22-14-20/h5-8,22H,9-15H2,1-4H3
InChIKeyREZQACFBFZEFEF-UHFFFAOYSA-N
XLogP2.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate (CID 67554682) is tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate is CC1(COc2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCOCC3)cc2)CNC1.
What is the InChIKey of tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is REZQACFBFZEFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-19(2,3)28-18(23)21(9-11-26-12-10-21)29(24,25)17-7-5-16(6-8-17)27-15-20(4)13-22-14-20/h5-8,22H,9-15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 67554682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).