tert-butyl 3-carbamimidoylazetidine-1-carboxylate

C9H17N3O2 — CID 83485256

IUPACtert-butyl 3-carbamimidoylazetidine-1-carboxylate
SMILES[H]/N=C(\N)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H17N3O2/c1-9(2,3)14-8(13)12-4-6(5-12)7(10)11/h6H,4-5H2,1-3H3,(H3,10,11)
InChIKeyWYLGGYXHNPYCNF-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.79
Rot. Bonds1

About tert-butyl 3-carbamimidoylazetidine-1-carboxylate

tert-butyl 3-carbamimidoylazetidine-1-carboxylate (PubChem CID 83485256) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl 3-carbamimidoylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamimidoylazetidine-1-carboxylate
PubChem CID83485256
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Nametert-butyl 3-carbamimidoylazetidine-1-carboxylate
SMILES[H]/N=C(\N)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C9H17N3O2/c1-9(2,3)14-8(13)12-4-6(5-12)7(10)11/h6H,4-5H2,1-3H3,(H3,10,11)
InChIKeyWYLGGYXHNPYCNF-UHFFFAOYSA-N
XLogP0.79
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.79
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 3-carbamimidoylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbamimidoylazetidine-1-carboxylate (CID 83485256) is tert-butyl 3-carbamimidoylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamimidoylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbamimidoylazetidine-1-carboxylate is [H]/N=C(\N)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-carbamimidoylazetidine-1-carboxylate?
The InChIKey is WYLGGYXHNPYCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-9(2,3)14-8(13)12-4-6(5-12)7(10)11/h6H,4-5H2,1-3H3,(H3,10,11).
What are the key properties of tert-butyl 3-carbamimidoylazetidine-1-carboxylate?
tert-butyl 3-carbamimidoylazetidine-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamimidoylazetidine-1-carboxylate is sourced from PubChem (CID 83485256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).