(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one

C17H25FN2O2 — CID 124684153

IUPAC(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1F)C(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C17H25FN2O2/c1-3-15(22-16-9-5-4-8-14(16)18)17(21)20-10-6-7-13(11-20)12(2)19/h4-5,8-9,12-13,15H,3,6-7,10-11,19H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeySZEOUXOALKKTTL-IPYPFGDCSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds5

About (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one

(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one (PubChem CID 124684153) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
PubChem CID124684153
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
SMILESCC[C@H](Oc1ccccc1F)C(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C17H25FN2O2/c1-3-15(22-16-9-5-4-8-14(16)18)17(21)20-10-6-7-13(11-20)12(2)19/h4-5,8-9,12-13,15H,3,6-7,10-11,19H2,1-2H3/t12-,13+,15+/m1/s1
InChIKeySZEOUXOALKKTTL-IPYPFGDCSA-N
XLogP2.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one with MolForge

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Related Compounds

(2R)-2-(2-fluorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 9173642
1-(4-aminopiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 119377005
2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one
CID 136570836
1-[2-(2-fluorophenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166431
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 119625530
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
2-(2-fluorophenoxy)-1-morpholin-4-ylbutan-1-one
CID 53286283
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 9173669
1-[3-(1-aminoethyl)piperidin-1-yl]-2-cyclohexyloxybutan-1-one;hydrochloride
CID 119595319
2-[(2S)-4-[(2S)-2-(2-fluorophenoxy)butanoyl]morpholin-2-yl]acetic acid
CID 125119092

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one (CID 124684153) is (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one is CC[C@H](Oc1ccccc1F)C(=O)N1CCC[C@H]([C@@H](C)N)C1.
What is the InChIKey of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
The InChIKey is SZEOUXOALKKTTL-IPYPFGDCSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-3-15(22-16-9-5-4-8-14(16)18)17(21)20-10-6-7-13(11-20)12(2)19/h4-5,8-9,12-13,15H,3,6-7,10-11,19H2,1-2H3/t12-,13+,15+/m1/s1.
What are the key properties of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one?
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one has a molecular weight of 308.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one is sourced from PubChem (CID 124684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).