2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid

C11H17F3N2O4 — CID 102659066

IUPAC2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O4/c1-10(20-5-8(17)18)6-16(7-10)9(19)15-4-2-3-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyYJFJSUPPAZGNEE-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.21
Rot. Bonds6

About 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid (PubChem CID 102659066) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
PubChem CID102659066
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O4/c1-10(20-5-8(17)18)6-16(7-10)9(19)15-4-2-3-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyYJFJSUPPAZGNEE-UHFFFAOYSA-N
XLogP1.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659152
2-[1-(2-methoxyethylcarbamoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658451
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[3-methyl-1-(2-phenylethylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658501
2-[3-methyl-1-(2,4,4-trimethylpentan-2-ylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102658800
2-[3-methyl-1-(2-methylsulfinylpropylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659149
2-[3-methyl-1-[(4-methyloxan-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
CID 102659156
2-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658788
2-[1-[3-(tert-butylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658309
3-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]propanoic acid
CID 122017931
2-[3-methyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]oxyacetic acid
CID 102657711
2-[1-[(2-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658478

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid (CID 102659066) is 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)NCCCC(F)(F)F)C1.
What is the InChIKey of 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
The InChIKey is YJFJSUPPAZGNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(20-5-8(17)18)6-16(7-10)9(19)15-4-2-3-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid has a molecular weight of 298.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4,4,4-trifluorobutylcarbamoyl)azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).