3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid

C17H23NO4 — CID 124695958

IUPAC3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCCC[C@H]1CCC(=O)O
InChIInChI=1S/C17H23NO4/c1-13(22-15-8-3-2-4-9-15)17(21)18-12-6-5-7-14(18)10-11-16(19)20/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyVWCKFAMUKVOQHR-KBPBESRZSA-N
MW305.37 g/mol
LogP2.70
Rot. Bonds6

About 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid (PubChem CID 124695958) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
PubChem CID124695958
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
SMILESC[C@H](Oc1ccccc1)C(=O)N1CCCC[C@H]1CCC(=O)O
InChIInChI=1S/C17H23NO4/c1-13(22-15-8-3-2-4-9-15)17(21)18-12-6-5-7-14(18)10-11-16(19)20/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyVWCKFAMUKVOQHR-KBPBESRZSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
CID 120606666
3-[(2R)-1-[(2S)-2-(2-fluorophenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124689702
3-[(2R)-1-[(2R)-2-(2-fluorophenyl)propanoyl]piperidin-2-yl]propanoic acid
CID 124690812
1-[2-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119437418
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 63249461
2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid (CID 124695958) is 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid is C[C@H](Oc1ccccc1)C(=O)N1CCCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid?
The InChIKey is VWCKFAMUKVOQHR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(22-15-8-3-2-4-9-15)17(21)18-12-6-5-7-14(18)10-11-16(19)20/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of 3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid has a molecular weight of 305.37 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-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124695958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).