(1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride

C23H30ClNO2 — CID 24845466

IUPAC(1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)OC(CN2CCCC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-23(2,3)20-13-11-19(12-14-20)22(25)26-21(17-24-15-7-8-16-24)18-9-5-4-6-10-18;/h4-6,9-14,21H,7-8,15-17H2,1-3H3;1H
InChIKeyRYUMRYJZXLAIBW-UHFFFAOYSA-N
MW387.95 g/mol
LogP5.40
Rot. Bonds5

About (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride

(1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride (PubChem CID 24845466) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride.

Molecular Properties

Compound Name(1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride
PubChem CID24845466
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name(1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)OC(CN2CCCC2)c2ccccc2)cc1.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-23(2,3)20-13-11-19(12-14-20)22(25)26-21(17-24-15-7-8-16-24)18-9-5-4-6-10-18;/h4-6,9-14,21H,7-8,15-17H2,1-3H3;1H
InChIKeyRYUMRYJZXLAIBW-UHFFFAOYSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride?
The IUPAC name of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride (CID 24845466) is (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride.
What is the SMILES notation for (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride?
The canonical SMILES for (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride is CC(C)(C)c1ccc(C(=O)OC(CN2CCCC2)c2ccccc2)cc1.Cl.
What is the InChIKey of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride?
The InChIKey is RYUMRYJZXLAIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.ClH/c1-23(2,3)20-13-11-19(12-14-20)22(25)26-21(17-24-15-7-8-16-24)18-9-5-4-6-10-18;/h4-6,9-14,21H,7-8,15-17H2,1-3H3;1H.
What are the key properties of (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride?
(1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride has a molecular weight of 387.95 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-pyrrolidin-1-ylethyl) 4-tert-butylbenzoate;hydrochloride is sourced from PubChem (CID 24845466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).