1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid

C17H25NO3 — CID 82537845

IUPAC1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid
SMILESCc1cc(OC(C)(C)C)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-12-11-14(21-17(2,3)4)5-6-15(12)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
InChIKeyKPEDICHKYVYJAA-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.47
Rot. Bonds3

About 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid

1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid (PubChem CID 82537845) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid
PubChem CID82537845
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid
SMILESCc1cc(OC(C)(C)C)ccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-12-11-14(21-17(2,3)4)5-6-15(12)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)
InChIKeyKPEDICHKYVYJAA-UHFFFAOYSA-N
XLogP3.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid (CID 82537845) is 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid is Cc1cc(OC(C)(C)C)ccc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KPEDICHKYVYJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-11-14(21-17(2,3)4)5-6-15(12)18-9-7-13(8-10-18)16(19)20/h5-6,11,13H,7-10H2,1-4H3,(H,19,20).
What are the key properties of 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid?
1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82537845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).