tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

C20H28ClNO4 — CID 126642178

IUPACtert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(C)(C)C)CC1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO4/c1-19(2,3)25-15-11-16(17(23)13-7-9-14(21)10-8-13)22(12-15)18(24)26-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3
InChIKeyXQYMDVKLJOMWCY-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 126642178) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID126642178
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OC(C)(C)C)CC1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO4/c1-19(2,3)25-15-11-16(17(23)13-7-9-14(21)10-8-13)22(12-15)18(24)26-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3
InChIKeyXQYMDVKLJOMWCY-UHFFFAOYSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate 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 tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (CID 126642178) is tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OC(C)(C)C)CC1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is XQYMDVKLJOMWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-19(2,3)25-15-11-16(17(23)13-7-9-14(21)10-8-13)22(12-15)18(24)26-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorobenzoyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126642178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).