2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid

C26H42N2O4 — CID 67348211

IUPAC2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCC1(C)CCCN(CCCOc2ccc(C3(O)CCN(C(=O)O)C(C(C)(C)C)C3)cc2)C1
InChIInChI=1S/C26H42N2O4/c1-24(2,3)22-18-26(31,13-16-28(22)23(29)30)20-8-10-21(11-9-20)32-17-7-15-27-14-6-12-25(4,5)19-27/h8-11,22,31H,6-7,12-19H2,1-5H3,(H,29,30)
InChIKeyLBEVMHZRDGLLGL-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.95
Rot. Bonds6

About 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid

2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 67348211) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID67348211
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESCC1(C)CCCN(CCCOc2ccc(C3(O)CCN(C(=O)O)C(C(C)(C)C)C3)cc2)C1
InChIInChI=1S/C26H42N2O4/c1-24(2,3)22-18-26(31,13-16-28(22)23(29)30)20-8-10-21(11-9-20)32-17-7-15-27-14-6-12-25(4,5)19-27/h8-11,22,31H,6-7,12-19H2,1-5H3,(H,29,30)
InChIKeyLBEVMHZRDGLLGL-UHFFFAOYSA-N
XLogP4.95
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid (CID 67348211) is 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid is CC1(C)CCCN(CCCOc2ccc(C3(O)CCN(C(=O)O)C(C(C)(C)C)C3)cc2)C1.
What is the InChIKey of 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is LBEVMHZRDGLLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-24(2,3)22-18-26(31,13-16-28(22)23(29)30)20-8-10-21(11-9-20)32-17-7-15-27-14-6-12-25(4,5)19-27/h8-11,22,31H,6-7,12-19H2,1-5H3,(H,29,30).
What are the key properties of 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid?
2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 446.63 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 67348211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).