2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C12H20N2O6S — CID 102658627

IUPAC2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)NC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H20N2O6S/c1-12(20-6-10(15)16)7-14(8-12)11(17)13-9-2-4-21(18,19)5-3-9/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyXLTABDDMUFCXOU-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.55
Rot. Bonds4

About 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658627) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658627
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)NC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H20N2O6S/c1-12(20-6-10(15)16)7-14(8-12)11(17)13-9-2-4-21(18,19)5-3-9/h9H,2-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyXLTABDDMUFCXOU-UHFFFAOYSA-N
XLogP-0.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-1-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
CID 106258414
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 106670657
2-[3-methyl-1-(2-methylbutan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658447
2-[1-(2-methoxyethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658451
2-[3-methyl-1-[(2-oxopiperidin-3-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
CID 102658847
2-[1-(cycloheptanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657218
2-[3-methyl-1-(2,4,4-trimethylpentan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658800
2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658225
2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659149
2-[1-(4-hydroxy-3-methylpiperidine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659203
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659066
2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659152

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658627) is 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)NC2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is XLTABDDMUFCXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-12(20-6-10(15)16)7-14(8-12)11(17)13-9-2-4-21(18,19)5-3-9/h9H,2-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 320.37 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothian-4-yl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).