tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate

C9H19N3O2 — CID 111424419

IUPACtert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate
SMILESC/N=C(\NC)NCC(=O)OC(C)(C)C
InChIInChI=1S/C9H19N3O2/c1-9(2,3)14-7(13)6-12-8(10-4)11-5/h6H2,1-5H3,(H2,10,11,12)
InChIKeyBEYGQRPGLAGSBB-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.12
Rot. Bonds2

About tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate

tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate (PubChem CID 111424419) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate
PubChem CID111424419
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nametert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate
SMILESC/N=C(\NC)NCC(=O)OC(C)(C)C
InChIInChI=1S/C9H19N3O2/c1-9(2,3)14-7(13)6-12-8(10-4)11-5/h6H2,1-5H3,(H2,10,11,12)
InChIKeyBEYGQRPGLAGSBB-UHFFFAOYSA-N
XLogP0.12
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.12
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-[(N,N'-dimethylcarbamimidoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate (CID 111424419) is tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate is C/N=C(\NC)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate?
The InChIKey is BEYGQRPGLAGSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-9(2,3)14-7(13)6-12-8(10-4)11-5/h6H2,1-5H3,(H2,10,11,12).
What are the key properties of tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate?
tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate has a molecular weight of 201.27 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(N,N'-dimethylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 111424419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).