4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid

C15H20N2O2 — CID 7714998

IUPAC4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid
SMILESC[C@@H]1CCC[C@H](C)N1/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O2/c1-11-4-3-5-12(2)17(11)16-10-13-6-8-14(9-7-13)15(18)19/h6-12H,3-5H2,1-2H3,(H,18,19)/b16-10-/t11-,12+
InChIKeyNGLWDGMNSPZYCD-QHIOWMDASA-N
MW260.34 g/mol
LogP2.98
Rot. Bonds3

About 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid

4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid (PubChem CID 7714998) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid
PubChem CID7714998
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid
SMILESC[C@@H]1CCC[C@H](C)N1/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H20N2O2/c1-11-4-3-5-12(2)17(11)16-10-13-6-8-14(9-7-13)15(18)19/h6-12H,3-5H2,1-2H3,(H,18,19)/b16-10-/t11-,12+
InChIKeyNGLWDGMNSPZYCD-QHIOWMDASA-N
XLogP2.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid (CID 7714998) is 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid is C[C@@H]1CCC[C@H](C)N1/N=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid?
The InChIKey is NGLWDGMNSPZYCD-QHIOWMDASA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-4-3-5-12(2)17(11)16-10-13-6-8-14(9-7-13)15(18)19/h6-12H,3-5H2,1-2H3,(H,18,19)/b16-10-/t11-,12+.
What are the key properties of 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid?
4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 7714998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).