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

C18H22N2O4 — CID 124695393

IUPAC3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1CCC(=O)O
InChIInChI=1S/C18H22N2O4/c1-13(24-16-7-4-5-14(11-16)12-19)18(23)20-10-3-2-6-15(20)8-9-17(21)22/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3,(H,21,22)/t13-,15+/m0/s1
InChIKeyVQKKNKSBQJTGFO-DZGCQCFKSA-N
MW330.38 g/mol
LogP2.57
Rot. Bonds6

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

3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid (PubChem CID 124695393) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
PubChem CID124695393
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
SMILESC[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1CCC(=O)O
InChIInChI=1S/C18H22N2O4/c1-13(24-16-7-4-5-14(11-16)12-19)18(23)20-10-3-2-6-15(20)8-9-17(21)22/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3,(H,21,22)/t13-,15+/m0/s1
InChIKeyVQKKNKSBQJTGFO-DZGCQCFKSA-N
XLogP2.57
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-1-[(2S)-2-phenoxypropanoyl]piperidin-2-yl]propanoic acid
CID 124695958
3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 95978231
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
2-(3-acetylphenoxy)-1-[2-(aminomethyl)piperidin-1-yl]propan-1-one
CID 119466539
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
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
2-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887926

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid (CID 124695393) is 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid is C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid?
The InChIKey is VQKKNKSBQJTGFO-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(24-16-7-4-5-14(11-16)12-19)18(23)20-10-3-2-6-15(20)8-9-17(21)22/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3,(H,21,22)/t13-,15+/m0/s1.
What are the key properties of 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid?
3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).