tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate

C25H46N2O7 — CID 20744575

IUPACtert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC(C)OCC1CC(C(C)=O)N(C(=O)OC(C)(C)C)C1C(NC(C)=O)C(CC)(CC)OC
InChIInChI=1S/C25H46N2O7/c1-11-25(12-2,31-10)22(26-17(5)29)21-19(15-33-18(6)32-13-3)14-20(16(4)28)27(21)23(30)34-24(7,8)9/h18-22H,11-15H2,1-10H3,(H,26,29)
InChIKeyDNNICDBMYMDVKO-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.68
Rot. Bonds12

About tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 20744575) has the molecular formula C25H46N2O7 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID20744575
Molecular FormulaC25H46N2O7
Molecular Weight486.65 g/mol
Exact Mass486.33
IUPAC Nametert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC(C)OCC1CC(C(C)=O)N(C(=O)OC(C)(C)C)C1C(NC(C)=O)C(CC)(CC)OC
InChIInChI=1S/C25H46N2O7/c1-11-25(12-2,31-10)22(26-17(5)29)21-19(15-33-18(6)32-13-3)14-20(16(4)28)27(21)23(30)34-24(7,8)9/h18-22H,11-15H2,1-10H3,(H,26,29)
InChIKeyDNNICDBMYMDVKO-UHFFFAOYSA-N
XLogP3.68
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate (CID 20744575) is tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate is CCOC(C)OCC1CC(C(C)=O)N(C(=O)OC(C)(C)C)C1C(NC(C)=O)C(CC)(CC)OC.
What is the InChIKey of tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DNNICDBMYMDVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O7/c1-11-25(12-2,31-10)22(26-17(5)29)21-19(15-33-18(6)32-13-3)14-20(16(4)28)27(21)23(30)34-24(7,8)9/h18-22H,11-15H2,1-10H3,(H,26,29).
What are the key properties of tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-acetamido-2-ethyl-2-methoxybutyl)-5-acetyl-3-(1-ethoxyethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 20744575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).