1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

C13H17FN2O2 — CID 124611644

IUPAC1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESNC[C@@H]1CCN(C(=O)COc2ccccc2F)C1
InChIInChI=1S/C13H17FN2O2/c14-11-3-1-2-4-12(11)18-9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m0/s1
InChIKeyQSSWKSDBBDWJSH-JTQLQIEISA-N
MW252.29 g/mol
LogP1.01
Rot. Bonds4

About 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 124611644) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID124611644
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESNC[C@@H]1CCN(C(=O)COc2ccccc2F)C1
InChIInChI=1S/C13H17FN2O2/c14-11-3-1-2-4-12(11)18-9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m0/s1
InChIKeyQSSWKSDBBDWJSH-JTQLQIEISA-N
XLogP1.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 122147702
2-[1-[2-(2-fluorophenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64604597
2-(2-fluorophenoxy)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124727622
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 124611644) is 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is NC[C@@H]1CCN(C(=O)COc2ccccc2F)C1.
What is the InChIKey of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is QSSWKSDBBDWJSH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-11-3-1-2-4-12(11)18-9-13(17)16-6-5-10(7-15)8-16/h1-4,10H,5-9,15H2/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 252.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 124611644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).