2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid

C9H17NO4S — CID 64616611

IUPAC2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid
SMILESCC(C)(C)S(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)15(13,14)10-5-7(6-10)4-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyGQFYXVZNVBOPTE-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds3

About 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid

2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid (PubChem CID 64616611) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid
PubChem CID64616611
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid
SMILESCC(C)(C)S(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)15(13,14)10-5-7(6-10)4-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyGQFYXVZNVBOPTE-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
CID 83068106
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-Methyl-4-[methyl(methylsulfonyl)amino]butanoic acid
CID 145290806
4-[Methyl(propylsulfonyl)amino]butanoic acid
CID 39245746
4-[Butylsulfonyl(methyl)amino]butanoic acid
CID 43089948
4-[Methyl(2-methylbutyl)sulfamoyl]butanoic acid
CID 43295756
4-[Methyl(propan-2-ylsulfonyl)amino]butanoic acid
CID 60859930
4-[Bis(3-methylbutyl)sulfamoyl]butanoic acid
CID 60950494
4-[Methyl(3-methylbutyl)sulfamoyl]butanoic acid
CID 60952044
4-[Tert-butylsulfonyl(methyl)amino]butanoic acid
CID 63687844
4-[Tert-butylsulfonyl(propan-2-yl)amino]butanoic acid
CID 63688968
4-[Methyl(3-methylbutylsulfonyl)amino]butanoic acid
CID 63855669

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid (CID 64616611) is 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid is CC(C)(C)S(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid?
The InChIKey is GQFYXVZNVBOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)15(13,14)10-5-7(6-10)4-8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid?
2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylsulfonylazetidin-3-yl)acetic acid is sourced from PubChem (CID 64616611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).