tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate

C17H22ClNO4 — CID 126608605

IUPACtert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CC(C(=O)c2ccc(Cl)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-10-13(22-4)9-14(19)15(20)11-5-7-12(18)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14?/m1/s1
InChIKeyKDWKGZVZZCJHJE-KWCCSABGSA-N
MW339.82 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 126608605) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate
PubChem CID126608605
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1CC(C(=O)c2ccc(Cl)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-10-13(22-4)9-14(19)15(20)11-5-7-12(18)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14?/m1/s1
InChIKeyKDWKGZVZZCJHJE-KWCCSABGSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-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 (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate (CID 126608605) is tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1CC(C(=O)c2ccc(Cl)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is KDWKGZVZZCJHJE-KWCCSABGSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-10-13(22-4)9-14(19)15(20)11-5-7-12(18)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-(4-chlorobenzoyl)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126608605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).