tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate

C10H19N3O3 — CID 22343288

IUPACtert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C(N)=N\O
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)
InChIKeyNUMIITGLIZNJIC-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.13
Rot. Bonds1

About tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate (PubChem CID 22343288) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate
PubChem CID22343288
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Nametert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C(N)=N\O
InChIInChI=1S/C10H19N3O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12)
InChIKeyNUMIITGLIZNJIC-UHFFFAOYSA-N
XLogP1.13
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate (CID 22343288) is tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C(N)=N\O.
What is the InChIKey of tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate?
The InChIKey is NUMIITGLIZNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-10(2,3)16-9(14)13-6-4-5-7(13)8(11)12-15/h7,15H,4-6H2,1-3H3,(H2,11,12).
What are the key properties of tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-N'-hydroxycarbamimidoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22343288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).