4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid

C18H19N3O5 — CID 67083149

IUPAC4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(COc3cccc([N+](=O)[O-])c3)nc2)CC1
InChIInChI=1S/C18H19N3O5/c22-18(23)20-8-6-13(7-9-20)14-4-5-15(19-11-14)12-26-17-3-1-2-16(10-17)21(24)25/h1-5,10-11,13H,6-9,12H2,(H,22,23)
InChIKeyJSPKYOOKSQYSFN-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.43
Rot. Bonds5

About 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid

4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 67083149) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
PubChem CID67083149
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(COc3cccc([N+](=O)[O-])c3)nc2)CC1
InChIInChI=1S/C18H19N3O5/c22-18(23)20-8-6-13(7-9-20)14-4-5-15(19-11-14)12-26-17-3-1-2-16(10-17)21(24)25/h1-5,10-11,13H,6-9,12H2,(H,22,23)
InChIKeyJSPKYOOKSQYSFN-UHFFFAOYSA-N
XLogP3.43
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid (CID 67083149) is 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(COc3cccc([N+](=O)[O-])c3)nc2)CC1.
What is the InChIKey of 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The InChIKey is JSPKYOOKSQYSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-18(23)20-8-6-13(7-9-20)14-4-5-15(19-11-14)12-26-17-3-1-2-16(10-17)21(24)25/h1-5,10-11,13H,6-9,12H2,(H,22,23).
What are the key properties of 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3-nitrophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67083149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).