2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid

C11H19F3N2O4 — CID 154798319

IUPAC2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CN(CCOCC(F)(F)F)C[C@H]1O
InChIInChI=1S/C11H19F3N2O4/c1-15(6-10(18)19)8-4-16(5-9(8)17)2-3-20-7-11(12,13)14/h8-9,17H,2-7H2,1H3,(H,18,19)/t8?,9-/m1/s1
InChIKeyCHYZILPDIWAHFO-YGPZHTELSA-N
MW300.28 g/mol
LogP-0.37
Rot. Bonds7

About 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid

2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 154798319) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID154798319
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CN(CCOCC(F)(F)F)C[C@H]1O
InChIInChI=1S/C11H19F3N2O4/c1-15(6-10(18)19)8-4-16(5-9(8)17)2-3-20-7-11(12,13)14/h8-9,17H,2-7H2,1H3,(H,18,19)/t8?,9-/m1/s1
InChIKeyCHYZILPDIWAHFO-YGPZHTELSA-N
XLogP-0.37
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid (CID 154798319) is 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CN(CCOCC(F)(F)F)C[C@H]1O.
What is the InChIKey of 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is CHYZILPDIWAHFO-YGPZHTELSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-15(6-10(18)19)8-4-16(5-9(8)17)2-3-20-7-11(12,13)14/h8-9,17H,2-7H2,1H3,(H,18,19)/t8?,9-/m1/s1.
What are the key properties of 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 300.28 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 154798319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).