3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid

C16H20N2O3 — CID 84755389

IUPAC3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid
SMILESN#Cc1cccc(COC2CCCN(CCC(=O)O)C2)c1
InChIInChI=1S/C16H20N2O3/c17-10-13-3-1-4-14(9-13)12-21-15-5-2-7-18(11-15)8-6-16(19)20/h1,3-4,9,15H,2,5-8,11-12H2,(H,19,20)
InChIKeyMXVOBRTTXHSHFD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.01
Rot. Bonds6

About 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid

3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid (PubChem CID 84755389) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid
PubChem CID84755389
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid
SMILESN#Cc1cccc(COC2CCCN(CCC(=O)O)C2)c1
InChIInChI=1S/C16H20N2O3/c17-10-13-3-1-4-14(9-13)12-21-15-5-2-7-18(11-15)8-6-16(19)20/h1,3-4,9,15H,2,5-8,11-12H2,(H,19,20)
InChIKeyMXVOBRTTXHSHFD-UHFFFAOYSA-N
XLogP2.01
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid (CID 84755389) is 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid is N#Cc1cccc(COC2CCCN(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid?
The InChIKey is MXVOBRTTXHSHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-10-13-3-1-4-14(9-13)12-21-15-5-2-7-18(11-15)8-6-16(19)20/h1,3-4,9,15H,2,5-8,11-12H2,(H,19,20).
What are the key properties of 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid?
3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-cyanophenyl)methoxy]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).