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

C16H23FN2O2 — CID 125135252

IUPAC(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C16H23FN2O2/c1-11(18)13-5-4-8-19(10-13)16(20)12(2)21-15-7-3-6-14(17)9-15/h3,6-7,9,11-13H,4-5,8,10,18H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyCWPLDROOPMVZJG-AGIUHOORSA-N
MW294.37 g/mol
LogP2.18
Rot. Bonds4

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

(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one (PubChem CID 125135252) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
PubChem CID125135252
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H]([C@@H](C)N)C1
InChIInChI=1S/C16H23FN2O2/c1-11(18)13-5-4-8-19(10-13)16(20)12(2)21-15-7-3-6-14(17)9-15/h3,6-7,9,11-13H,4-5,8,10,18H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyCWPLDROOPMVZJG-AGIUHOORSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 124726818
N-[1-[2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]acetamide
CID 87005926
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(3-fluorophenoxy)phenyl]methanone
CID 125147181
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844
2-[[(4S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399156
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
2-(3-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81208010
4-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-fluorophenyl)-2-methylbutane-1,4-dione
CID 119593688
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)cyclohexyl]methanone
CID 119593530
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one (CID 125135252) is (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one is C[C@H](Oc1cccc(F)c1)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-(3-fluorophenoxy)propan-1-one?
The InChIKey is CWPLDROOPMVZJG-AGIUHOORSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11(18)13-5-4-8-19(10-13)16(20)12(2)21-15-7-3-6-14(17)9-15/h3,6-7,9,11-13H,4-5,8,10,18H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one?
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one has a molecular weight of 294.37 g/mol, XLogP of 2.18, 4 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-(3-fluorophenoxy)propan-1-one is sourced from PubChem (CID 125135252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).