tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate

C16H20N2O4 — CID 118047572

IUPACtert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate
SMILES[H]/N=C(\N)c1cc(OC(=O)C(=C)C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O4/c1-9(2)14(19)21-10-6-7-11(12(8-10)13(17)18)15(20)22-16(3,4)5/h6-8H,1H2,2-5H3,(H3,17,18)
InChIKeyGPNFUQMKWYTUOT-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate

tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 118047572) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID118047572
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nametert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate
SMILES[H]/N=C(\N)c1cc(OC(=O)C(=C)C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O4/c1-9(2)14(19)21-10-6-7-11(12(8-10)13(17)18)15(20)22-16(3,4)5/h6-8H,1H2,2-5H3,(H3,17,18)
InChIKeyGPNFUQMKWYTUOT-UHFFFAOYSA-N
XLogP2.41
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate (CID 118047572) is tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate is [H]/N=C(\N)c1cc(OC(=O)C(=C)C)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is GPNFUQMKWYTUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-9(2)14(19)21-10-6-7-11(12(8-10)13(17)18)15(20)22-16(3,4)5/h6-8H,1H2,2-5H3,(H3,17,18).
What are the key properties of tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate?
tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 304.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 118047572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).