2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C16H20ClNO4S — CID 107141026

About 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107141026) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 107141026
• Molecular Formula: C16H20ClNO4S
• Molecular Weight: 357.86 g/mol
• Exact Mass: 357.08
• IUPAC Name: 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C16H20ClNO4S/c1-15(2,3)22-14(21)18-9-16(10-18,8-13(19)20)23-12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,20)
• InChIKey: UFOQQWYMPUUXHS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.86
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107141026) is 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The InChIKey is UFOQQWYMPUUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-15(2,3)22-14(21)18-9-16(10-18,8-13(19)20)23-12-6-4-11(17)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,20).

What are the key properties of 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 357.86 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).