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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Related Compounds

tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 90881107
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate
CID 11795786
ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 57172565
ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059031
ditert-butyl (2R,4S,5R)-5-[(1R)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059147
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
ditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791

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).