(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride

C17H26ClNO2 — CID 24761164

IUPAC(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride
SMILESCC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-17(2,3)15(13-18-11-7-8-12-18)20-16(19)14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13H2,1-3H3;1H
InChIKeyUTVCLZKTURRCHN-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.78
Rot. Bonds4

About (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride

(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride (PubChem CID 24761164) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride.

Molecular Properties

Compound Name(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride
PubChem CID24761164
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride
SMILESCC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-17(2,3)15(13-18-11-7-8-12-18)20-16(19)14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13H2,1-3H3;1H
InChIKeyUTVCLZKTURRCHN-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride?
The IUPAC name of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride (CID 24761164) is (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride.
What is the SMILES notation for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride?
The canonical SMILES for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride is CC(C)(C)C(CN1CCCC1)OC(=O)c1ccccc1.Cl.
What is the InChIKey of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride?
The InChIKey is UTVCLZKTURRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-17(2,3)15(13-18-11-7-8-12-18)20-16(19)14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13H2,1-3H3;1H.
What are the key properties of (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride?
(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl) benzoate;hydrochloride is sourced from PubChem (CID 24761164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).