tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate

C12H23N3O2 — CID 129239441

IUPACtert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCC/N=C(\N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O2/c1-5-14-10(13)9-7-6-8-15(9)11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14)
InChIKeyOTRCXOKLRNOTKI-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate (PubChem CID 129239441) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate
PubChem CID129239441
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate
SMILESCC/N=C(\N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O2/c1-5-14-10(13)9-7-6-8-15(9)11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14)
InChIKeyOTRCXOKLRNOTKI-UHFFFAOYSA-N
XLogP1.76
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate (CID 129239441) is tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate is CC/N=C(\N)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is OTRCXOKLRNOTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-5-14-10(13)9-7-6-8-15(9)11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14).
What are the key properties of tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(N'-ethylcarbamimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 129239441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).