2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid

C11H17F3N2O4 — CID 63832123

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-20-5-3-15-10(19)16-4-1-2-8(16)6-9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyXHMZSDIQPQUVHM-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.21
Rot. Bonds6

About 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 63832123) 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]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID63832123
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)7-20-5-3-15-10(19)16-4-1-2-8(16)6-9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyXHMZSDIQPQUVHM-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid (CID 63832123) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is XHMZSDIQPQUVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)7-20-5-3-15-10(19)16-4-1-2-8(16)6-9(17)18/h8H,1-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic 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-[1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 63832123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).