tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid

C15H24N4O5S — CID 146423712

IUPACtert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)N1CC(CC#N)(N2CCC(=O)CC2)C1
InChIInChI=1S/C15H24N4O5S/c1-14(2,3)19(13(21)22)25(23,24)18-10-15(11-18,6-7-16)17-8-4-12(20)5-9-17/h4-6,8-11H2,1-3H3,(H,21,22)
InChIKeyIBBZFXMSZGGFFW-UHFFFAOYSA-N
MW372.45 g/mol
LogP0.64
Rot. Bonds4

About tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid

tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid (PubChem CID 146423712) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid
PubChem CID146423712
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Nametert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)S(=O)(=O)N1CC(CC#N)(N2CCC(=O)CC2)C1
InChIInChI=1S/C15H24N4O5S/c1-14(2,3)19(13(21)22)25(23,24)18-10-15(11-18,6-7-16)17-8-4-12(20)5-9-17/h4-6,8-11H2,1-3H3,(H,21,22)
InChIKeyIBBZFXMSZGGFFW-UHFFFAOYSA-N
XLogP0.64
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid?
The IUPAC name of tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid (CID 146423712) is tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid.
What is the SMILES notation for tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid?
The canonical SMILES for tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid is CC(C)(C)N(C(=O)O)S(=O)(=O)N1CC(CC#N)(N2CCC(=O)CC2)C1.
What is the InChIKey of tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid?
The InChIKey is IBBZFXMSZGGFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-14(2,3)19(13(21)22)25(23,24)18-10-15(11-18,6-7-16)17-8-4-12(20)5-9-17/h4-6,8-11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid?
tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid has a molecular weight of 372.45 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(cyanomethyl)-3-(4-oxopiperidin-1-yl)azetidin-1-yl]sulfonylcarbamic acid is sourced from PubChem (CID 146423712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).