(1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride

C17H26ClNO2 — CID 2930003

IUPAC(1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-17(2,3)14-9-7-13(8-10-14)16(19)20-15-6-5-11-18(4)12-15;/h7-10,15H,5-6,11-12H2,1-4H3;1H
InChIKeyGQUFDOHQSBYARU-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.66
Rot. Bonds2

About (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride

(1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride (PubChem CID 2930003) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride
PubChem CID2930003
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride
SMILESCN1CCCC(OC(=O)c2ccc(C(C)(C)C)cc2)C1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-17(2,3)14-9-7-13(8-10-14)16(19)20-15-6-5-11-18(4)12-15;/h7-10,15H,5-6,11-12H2,1-4H3;1H
InChIKeyGQUFDOHQSBYARU-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride (CID 2930003) is (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride is CN1CCCC(OC(=O)c2ccc(C(C)(C)C)cc2)C1.Cl.
What is the InChIKey of (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride?
The InChIKey is GQUFDOHQSBYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-17(2,3)14-9-7-13(8-10-14)16(19)20-15-6-5-11-18(4)12-15;/h7-10,15H,5-6,11-12H2,1-4H3;1H.
What are the key properties of (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride?
(1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 2930003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).