1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

C15H21FN2O2 — CID 125119654

IUPAC1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2CN)cc1F
InChIInChI=1S/C15H21FN2O2/c1-20-14-6-4-11(9-13(14)16)5-7-15(19)18-8-2-3-12(18)10-17/h4,6,9,12H,2-3,5,7-8,10,17H2,1H3/t12-/m0/s1
InChIKeyFKHDETXBQUPJFZ-LBPRGKRZSA-N
MW280.34 g/mol
LogP1.72
Rot. Bonds5

About 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one

1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (PubChem CID 125119654) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
PubChem CID125119654
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H]2CN)cc1F
InChIInChI=1S/C15H21FN2O2/c1-20-14-6-4-11(9-13(14)16)5-7-15(19)18-8-2-3-12(18)10-17/h4,6,9,12H,2-3,5,7-8,10,17H2,1H3/t12-/m0/s1
InChIKeyFKHDETXBQUPJFZ-LBPRGKRZSA-N
XLogP1.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95352845
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 95352844
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353508
3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353507
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119377861
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one (CID 125119654) is 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H]2CN)cc1F.
What is the InChIKey of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
The InChIKey is FKHDETXBQUPJFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-20-14-6-4-11(9-13(14)16)5-7-15(19)18-8-2-3-12(18)10-17/h4,6,9,12H,2-3,5,7-8,10,17H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one?
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one has a molecular weight of 280.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 125119654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).