tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate

C20H34N2O3 — CID 11653211

IUPACtert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCn1cccc1CCC1(C)COC(C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O3/c1-18(2,3)16-22(17(23)25-19(4,5)6)20(7,14-24-16)12-11-15-10-9-13-21(15)8/h9-10,13,16H,11-12,14H2,1-8H3
InChIKeyGLAACBATVQDYFR-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11653211) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11653211
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nametert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCn1cccc1CCC1(C)COC(C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O3/c1-18(2,3)16-22(17(23)25-19(4,5)6)20(7,14-24-16)12-11-15-10-9-13-21(15)8/h9-10,13,16H,11-12,14H2,1-8H3
InChIKeyGLAACBATVQDYFR-UHFFFAOYSA-N
XLogP4.36
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate (CID 11653211) is tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate is Cn1cccc1CCC1(C)COC(C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is GLAACBATVQDYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-18(2,3)16-22(17(23)25-19(4,5)6)20(7,14-24-16)12-11-15-10-9-13-21(15)8/h9-10,13,16H,11-12,14H2,1-8H3.
What are the key properties of tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11653211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).