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

C17H28N2O3 — CID 11573141

IUPACmethyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1C(C(C)(C)C)OCC1(C)CCc1cccn1C
InChIInChI=1S/C17H28N2O3/c1-16(2,3)14-19(15(20)21-6)17(4,12-22-14)10-9-13-8-7-11-18(13)5/h7-8,11,14H,9-10,12H2,1-6H3
InChIKeyVJENOGCURYERPK-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.19
Rot. Bonds3

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

methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11573141) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11573141
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namemethyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1C(C(C)(C)C)OCC1(C)CCc1cccn1C
InChIInChI=1S/C17H28N2O3/c1-16(2,3)14-19(15(20)21-6)17(4,12-22-14)10-9-13-8-7-11-18(13)5/h7-8,11,14H,9-10,12H2,1-6H3
InChIKeyVJENOGCURYERPK-UHFFFAOYSA-N
XLogP3.19
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate (CID 11573141) is methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate is COC(=O)N1C(C(C)(C)C)OCC1(C)CCc1cccn1C.
What is the InChIKey of methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VJENOGCURYERPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-16(2,3)14-19(15(20)21-6)17(4,12-22-14)10-9-13-8-7-11-18(13)5/h7-8,11,14H,9-10,12H2,1-6H3.
What are the key properties of methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate?
methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-4-methyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11573141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).