3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid

C17H22FNO4 — CID 124695893

IUPAC3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-12(23-15-6-2-5-14(18)10-15)17(22)19-9-3-4-13(11-19)7-8-16(20)21/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyCBHZYSZEQIQBSH-QWHCGFSZSA-N
MW323.36 g/mol
LogP2.70
Rot. Bonds6

About 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 124695893) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID124695893
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-12(23-15-6-2-5-14(18)10-15)17(22)19-9-3-4-13(11-19)7-8-16(20)21/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyCBHZYSZEQIQBSH-QWHCGFSZSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 129415000
3-[(3R)-1-[(2R)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124691959
3-[(3R)-1-[(2S)-4-(3-fluorophenyl)-2-methylbutanoyl]piperidin-3-yl]propanoic acid
CID 124688333
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 125135252
N-[1-[2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]acetamide
CID 87005926
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
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
CID 63395750
2-[(2S)-4-[(2R)-2-(3-fluorophenoxy)propanoyl]morpholin-2-yl]acetic acid
CID 125118657
3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
CID 124683470
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
1-(4-acetylpiperazin-1-yl)-2-(3-fluorophenoxy)propan-1-one
CID 86925844

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid (CID 124695893) is 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid is C[C@H](Oc1cccc(F)c1)C(=O)N1CCC[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is CBHZYSZEQIQBSH-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-12(23-15-6-2-5-14(18)10-15)17(22)19-9-3-4-13(11-19)7-8-16(20)21/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124695893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).