[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

C13H14F4N2O2 — CID 69358496

IUPAC[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESN[C@H]1CCN(Cc2ccc(F)cc2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C13H14F4N2O2/c14-9-3-1-8(2-4-9)7-19-6-5-10(18)11(19)21-12(20)13(15,16)17/h1-4,10-11H,5-7,18H2/t10-,11?/m0/s1
InChIKeyYRTVYTRCWGZFEI-VUWPPUDQSA-N
MW306.26 g/mol
LogP1.79
Rot. Bonds3

About [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate

[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 69358496) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID69358496
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate
SMILESN[C@H]1CCN(Cc2ccc(F)cc2)C1OC(=O)C(F)(F)F
InChIInChI=1S/C13H14F4N2O2/c14-9-3-1-8(2-4-9)7-19-6-5-10(18)11(19)21-12(20)13(15,16)17/h1-4,10-11H,5-7,18H2/t10-,11?/m0/s1
InChIKeyYRTVYTRCWGZFEI-VUWPPUDQSA-N
XLogP1.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate (CID 69358496) is [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is N[C@H]1CCN(Cc2ccc(F)cc2)C1OC(=O)C(F)(F)F.
What is the InChIKey of [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is YRTVYTRCWGZFEI-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c14-9-3-1-8(2-4-9)7-19-6-5-10(18)11(19)21-12(20)13(15,16)17/h1-4,10-11H,5-7,18H2/t10-,11?/m0/s1.
What are the key properties of [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate?
[(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 306.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69358496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).