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

C16H25N3O3 — CID 19753273

IUPACtert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-13-12-18(14(19)20)11-7-6-10-17-8-4-5-9-17/h4-5,8-13H2,1-3H3
InChIKeyPTESAEOMKAQYEY-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.76
Rot. Bonds2

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

tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate (PubChem CID 19753273) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate
PubChem CID19753273
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-13-12-18(14(19)20)11-7-6-10-17-8-4-5-9-17/h4-5,8-13H2,1-3H3
InChIKeyPTESAEOMKAQYEY-UHFFFAOYSA-N
XLogP1.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.76
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 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate (CID 19753273) is tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
The InChIKey is PTESAEOMKAQYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-13-12-18(14(19)20)11-7-6-10-17-8-4-5-9-17/h4-5,8-13H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate?
tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-(4-pyrrolidin-1-ylbut-2-ynyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 19753273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).