1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid

C17H22N2O3 — CID 122040326

IUPAC1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#CCCCOc1cccc(CN2CCCCC2C(=O)O)c1
InChIInChI=1S/C17H22N2O3/c18-9-2-4-11-22-15-7-5-6-14(12-15)13-19-10-3-1-8-16(19)17(20)21/h5-7,12,16H,1-4,8,10-11,13H2,(H,20,21)
InChIKeyISBIFBOBGDKCCO-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.81
Rot. Bonds7

About 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid

1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 122040326) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID122040326
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
SMILESN#CCCCOc1cccc(CN2CCCCC2C(=O)O)c1
InChIInChI=1S/C17H22N2O3/c18-9-2-4-11-22-15-7-5-6-14(12-15)13-19-10-3-1-8-16(19)17(20)21/h5-7,12,16H,1-4,8,10-11,13H2,(H,20,21)
InChIKeyISBIFBOBGDKCCO-UHFFFAOYSA-N
XLogP2.81
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 91843758
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid (CID 122040326) is 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid is N#CCCCOc1cccc(CN2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ISBIFBOBGDKCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c18-9-2-4-11-22-15-7-5-6-14(12-15)13-19-10-3-1-8-16(19)17(20)21/h5-7,12,16H,1-4,8,10-11,13H2,(H,20,21).
What are the key properties of 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid?
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 122040326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).