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

C9H17NO4S — CID 64617640

IUPAC2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid
SMILESCC(C)CS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7(2)6-15(13,14)10-4-8(5-10)3-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyUTVBCBQXJKYZSZ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.38
Rot. Bonds5

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

2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid (PubChem CID 64617640) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid
PubChem CID64617640
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid
SMILESCC(C)CS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7(2)6-15(13,14)10-4-8(5-10)3-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyUTVBCBQXJKYZSZ-UHFFFAOYSA-N
XLogP0.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid (CID 64617640) is 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid is CC(C)CS(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid?
The InChIKey is UTVBCBQXJKYZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(2)6-15(13,14)10-4-8(5-10)3-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid?
2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropylsulfonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).