tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate

C10H19N3O2 — CID 53420003

IUPACtert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)
InChIKeyZCUQKBLYCPKOJS-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.32
Rot. Bonds1

About tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate

tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate (PubChem CID 53420003) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
PubChem CID53420003
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nametert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)
InChIKeyZCUQKBLYCPKOJS-UHFFFAOYSA-N
XLogP1.32
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.32
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'}

Analyze tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate (CID 53420003) is tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate is [H]/N=C(\N)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate?
The InChIKey is ZCUQKBLYCPKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-5-7(13)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12).
What are the key properties of tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate?
tert-butyl 2-carbamimidoylpyrrolidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.32, 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 is sourced from PubChem (CID 53420003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).