tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate

C32H48N2O6 — CID 71043708

IUPACtert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
SMILESCCOC[C@@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@@H]1c1cc(C)on1
InChIInChI=1S/C32H48N2O6/c1-12-38-19-23-18-32(17-20(2)3,29(36)39-31(8,9)10)34(27(23)25-15-21(4)40-33-25)28(35)22-13-14-24(30(5,6)7)26(16-22)37-11/h13-16,20,23,27H,12,17-19H2,1-11H3/t23-,27-,32-/m0/s1
InChIKeyMLPSMJATHOGSKB-BHRZLAGCSA-N
MW556.74 g/mol
LogP6.66
Rot. Bonds9

About tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate (PubChem CID 71043708) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
PubChem CID71043708
Molecular FormulaC32H48N2O6
Molecular Weight556.74 g/mol
Exact Mass556.35
IUPAC Nametert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
SMILESCCOC[C@@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@@H]1c1cc(C)on1
InChIInChI=1S/C32H48N2O6/c1-12-38-19-23-18-32(17-20(2)3,29(36)39-31(8,9)10)34(27(23)25-15-21(4)40-33-25)28(35)22-13-14-24(30(5,6)7)26(16-22)37-11/h13-16,20,23,27H,12,17-19H2,1-11H3/t23-,27-,32-/m0/s1
InChIKeyMLPSMJATHOGSKB-BHRZLAGCSA-N
XLogP6.66
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-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 (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate (CID 71043708) is tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate is CCOC[C@@H]1C[C@@](CC(C)C)(C(=O)OC(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@@H]1c1cc(C)on1.
What is the InChIKey of tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is MLPSMJATHOGSKB-BHRZLAGCSA-N. The full InChI is InChI=1S/C32H48N2O6/c1-12-38-19-23-18-32(17-20(2)3,29(36)39-31(8,9)10)34(27(23)25-15-21(4)40-33-25)28(35)22-13-14-24(30(5,6)7)26(16-22)37-11/h13-16,20,23,27H,12,17-19H2,1-11H3/t23-,27-,32-/m0/s1.
What are the key properties of tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 556.74 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 71043708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).