tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate

C20H39NO3 — CID 113351248

IUPACtert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
SMILESCCCCCCCCCCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H39NO3/c1-6-7-8-9-10-11-12-13-16-23-20(5)14-15-21(17-20)18(22)24-19(2,3)4/h6-17H2,1-5H3
InChIKeyCDAMAIAIJYAZAG-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.54
Rot. Bonds10

About tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate (PubChem CID 113351248) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
PubChem CID113351248
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Nametert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
SMILESCCCCCCCCCCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H39NO3/c1-6-7-8-9-10-11-12-13-16-23-20(5)14-15-21(17-20)18(22)24-19(2,3)4/h6-17H2,1-5H3
InChIKeyCDAMAIAIJYAZAG-UHFFFAOYSA-N
XLogP5.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
CID 106938832
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl 3-[2-(ethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 83207478
tert-butyl 3-(2-ethoxyethoxy)-3-methylpiperidine-1-carboxylate
CID 83207371
tert-butyl 4-methyl-4-(4-methylpentoxy)piperidine-1-carboxylate
CID 83206494
tert-butyl 3-[2-(tert-butylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916206
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
tert-butyl 3-methyl-3-[2-(2-methylimidazol-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 103916252
tert-butyl 3-(2-cyclopropylethoxy)-3-methylpiperidine-1-carboxylate
CID 83206251
tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
CID 107254416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate (CID 113351248) is tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate is CCCCCCCCCCOC1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate?
The InChIKey is CDAMAIAIJYAZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-6-7-8-9-10-11-12-13-16-23-20(5)14-15-21(17-20)18(22)24-19(2,3)4/h6-17H2,1-5H3.
What are the key properties of tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate has a molecular weight of 341.54 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 113351248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).