tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate

C9H17N3O2 — CID 174912032

IUPACtert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate
SMILES[H]/N=C(\N)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-5-6-12(7(10)11)8(13)14-9(2,3)4/h5H,1,6H2,2-4H3,(H3,10,11)
InChIKeyWTIRALUPNGARIL-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.30
Rot. Bonds2

About tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate

tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate (PubChem CID 174912032) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate
PubChem CID174912032
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Nametert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate
SMILES[H]/N=C(\N)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-5-6-12(7(10)11)8(13)14-9(2,3)4/h5H,1,6H2,2-4H3,(H3,10,11)
InChIKeyWTIRALUPNGARIL-UHFFFAOYSA-N
XLogP1.30
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate (CID 174912032) is tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate is [H]/N=C(\N)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate?
The InChIKey is WTIRALUPNGARIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-5-6-12(7(10)11)8(13)14-9(2,3)4/h5H,1,6H2,2-4H3,(H3,10,11).
What are the key properties of tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate?
tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate has a molecular weight of 199.25 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-carbamimidoyl-N-prop-2-enylcarbamate is sourced from PubChem (CID 174912032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).