2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid

C11H17F3N2O4 — CID 116683352

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O4/c1-7(9(17)18)8-4-16(5-8)10(19)15-2-3-20-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyLATHXVJWHCBOTI-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.93
Rot. Bonds6

About 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid

2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 116683352) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid
PubChem CID116683352
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O4/c1-7(9(17)18)8-4-16(5-8)10(19)15-2-3-20-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyLATHXVJWHCBOTI-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
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-[1-(2-carbamoyloxyethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116683564
2-[1-(propylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681621
2-[1-(2-aminoethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682968
2-[1-(4-propan-2-yloxybutylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106004575
2,2,6,6-tetramethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine-4-carboxamide
CID 100658017
2-[1-[2-(diethylamino)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682803
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
5-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123623
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid (CID 116683352) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)NCCOCC(F)(F)F)C1.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is LATHXVJWHCBOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-7(9(17)18)8-4-16(5-8)10(19)15-2-3-20-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).