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

C9H17NO4S — CID 64617297

IUPAC2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)CCCN1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)4-2-3-10-6-8(7-10)5-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyALWYDJGINDYRLT-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.17
Rot. Bonds6

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

2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid (PubChem CID 64617297) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid
PubChem CID64617297
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)CCCN1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)4-2-3-10-6-8(7-10)5-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyALWYDJGINDYRLT-UHFFFAOYSA-N
XLogP-0.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid (CID 64617297) is 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid is CS(=O)(=O)CCCN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid?
The InChIKey is ALWYDJGINDYRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(13,14)4-2-3-10-6-8(7-10)5-9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid?
2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid has a molecular weight of 235.30 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonylpropyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).