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

C8H17N3O2 — CID 89238038

IUPACtert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESC/N=C(\N)NCC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-6(12)5-11-7(9)10-4/h5H2,1-4H3,(H3,9,10,11)
InChIKeyDCSMWUOFELQACP-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.14
Rot. Bonds2

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

tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate (PubChem CID 89238038) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate
PubChem CID89238038
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Nametert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESC/N=C(\N)NCC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-6(12)5-11-7(9)10-4/h5H2,1-4H3,(H3,9,10,11)
InChIKeyDCSMWUOFELQACP-UHFFFAOYSA-N
XLogP-0.14
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.14
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'-methylcarbamimidoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate (CID 89238038) is tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate is C/N=C(\N)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The InChIKey is DCSMWUOFELQACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-8(2,3)13-6(12)5-11-7(9)10-4/h5H2,1-4H3,(H3,9,10,11).
What are the key properties of tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
tert-butyl 2-[(N'-methylcarbamimidoyl)amino]acetate has a molecular weight of 187.24 g/mol, XLogP of -0.14, 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'-methylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 89238038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).