2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid

C15H19F3N2O3 — CID 128993026

IUPAC2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CN(Cc2ccccc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C15H19F3N2O3/c1-19(9-14(22)23)12-7-20(8-13(12)21)6-10-4-2-3-5-11(10)15(16,17)18/h2-5,12-13,21H,6-9H2,1H3,(H,22,23)/t12?,13-/m1/s1
InChIKeyQCCOKCMGUGYGBK-ZGTCLIOFSA-N
MW332.32 g/mol
LogP1.27
Rot. Bonds5

About 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid

2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 128993026) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID128993026
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CN(Cc2ccccc2C(F)(F)F)C[C@H]1O
InChIInChI=1S/C15H19F3N2O3/c1-19(9-14(22)23)12-7-20(8-13(12)21)6-10-4-2-3-5-11(10)15(16,17)18/h2-5,12-13,21H,6-9H2,1H3,(H,22,23)/t12?,13-/m1/s1
InChIKeyQCCOKCMGUGYGBK-ZGTCLIOFSA-N
XLogP1.27
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 63091103
2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128967507
2-[methyl-[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 119346109
2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323912
2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129325506
N,N-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90269557
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722
N-methyl-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 171336017
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18089156

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid (CID 128993026) is 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CN(Cc2ccccc2C(F)(F)F)C[C@H]1O.
What is the InChIKey of 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is QCCOKCMGUGYGBK-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-19(9-14(22)23)12-7-20(8-13(12)21)6-10-4-2-3-5-11(10)15(16,17)18/h2-5,12-13,21H,6-9H2,1H3,(H,22,23)/t12?,13-/m1/s1.
What are the key properties of 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 332.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 128993026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).