2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid

C10H19NO4S — CID 64617225

IUPAC2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid
SMILESCC(C)(C)CS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,3)7-16(14,15)11-5-8(6-11)4-9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyKUBWQMXGOSHZLF-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.77
Rot. Bonds4

About 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid

2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 64617225) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID64617225
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid
SMILESCC(C)(C)CS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,3)7-16(14,15)11-5-8(6-11)4-9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyKUBWQMXGOSHZLF-UHFFFAOYSA-N
XLogP0.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid (CID 64617225) is 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid is CC(C)(C)CS(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is KUBWQMXGOSHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)7-16(14,15)11-5-8(6-11)4-9(12)13/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 249.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropylsulfonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).