tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate

C17H27N3O3 — CID 19753290

IUPACtert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(=O)N1CC#CCN1CCCC1
InChIInChI=1S/C17H27N3O3/c1-14-13-20(16(22)23-17(2,3)4)15(21)19(14)12-8-7-11-18-9-5-6-10-18/h14H,5-6,9-13H2,1-4H3
InChIKeyBDZXOYLHHUQKLO-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate

tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate (PubChem CID 19753290) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate
PubChem CID19753290
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(=O)N1CC#CCN1CCCC1
InChIInChI=1S/C17H27N3O3/c1-14-13-20(16(22)23-17(2,3)4)15(21)19(14)12-8-7-11-18-9-5-6-10-18/h14H,5-6,9-13H2,1-4H3
InChIKeyBDZXOYLHHUQKLO-UHFFFAOYSA-N
XLogP2.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate (CID 19753290) is tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C(=O)N1CC#CCN1CCCC1.
What is the InChIKey of tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
The InChIKey is BDZXOYLHHUQKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-14-13-20(16(22)23-17(2,3)4)15(21)19(14)12-8-7-11-18-9-5-6-10-18/h14H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 19753290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).