tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane

C12H25N3O2 — CID 143475808

IUPACtert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane
SMILESCC.[H]/N=C(\N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O2.C2H6/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12;1-2/h7H,4-6H2,1-3H3,(H3,11,12);1-2H3
InChIKeyKTGZGLSITNYBRH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane

tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane (PubChem CID 143475808) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane
PubChem CID143475808
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nametert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane
SMILESCC.[H]/N=C(\N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O2.C2H6/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12;1-2/h7H,4-6H2,1-3H3,(H3,11,12);1-2H3
InChIKeyKTGZGLSITNYBRH-UHFFFAOYSA-N
XLogP2.35
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-carbamimidoylpyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane (CID 143475808) is tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane is CC.[H]/N=C(\N)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane?
The InChIKey is KTGZGLSITNYBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.C2H6/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12;1-2/h7H,4-6H2,1-3H3,(H3,11,12);1-2H3.
What are the key properties of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane?
tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane has a molecular weight of 243.35 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 143475808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).