4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid

C14H17N3O3 — CID 66746354

IUPAC4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
SMILESN#Cc1c(N)cccc1OCC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H17N3O3/c15-8-11-12(16)2-1-3-13(11)20-9-10-4-6-17(7-5-10)14(18)19/h1-3,10H,4-7,9,16H2,(H,18,19)
InChIKeyCZBCQKTVISXATJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.91
Rot. Bonds3

About 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid

4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid (PubChem CID 66746354) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
PubChem CID66746354
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
SMILESN#Cc1c(N)cccc1OCC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H17N3O3/c15-8-11-12(16)2-1-3-13(11)20-9-10-4-6-17(7-5-10)14(18)19/h1-3,10H,4-7,9,16H2,(H,18,19)
InChIKeyCZBCQKTVISXATJ-UHFFFAOYSA-N
XLogP1.91
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[1-(3-methylbutanoyl)piperidin-3-yl]methoxy]benzonitrile
CID 90038922
4-[(2-acetylphenoxy)methyl]piperidine-1-carboxylic acid
CID 68604731
2-amino-6-[(1-tert-butylpiperidin-3-yl)methoxy]benzonitrile
CID 66747524
2-amino-6-[[(2S)-1-butanoylpyrrolidin-2-yl]methoxy]benzonitrile
CID 66746002
2-amino-6-[[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]methoxy]benzonitrile
CID 66746408
tert-butyl (2R)-2-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylate
CID 86714286
2-fluoro-6-[[1-(3-iodobenzoyl)piperidin-4-yl]methoxy]benzonitrile
CID 66924441
4-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 150205283
3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 129020653
butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 66748141
2-(2-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63973808
4-[2-[2-cyano-3-(sulfamoylamino)phenoxy]-3,3-dimethylbutyl]piperidine-1-carboxylic acid
CID 68798967

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid (CID 66746354) is 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid is N#Cc1c(N)cccc1OCC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid?
The InChIKey is CZBCQKTVISXATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-8-11-12(16)2-1-3-13(11)20-9-10-4-6-17(7-5-10)14(18)19/h1-3,10H,4-7,9,16H2,(H,18,19).
What are the key properties of 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid?
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66746354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).