tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate

C13H19N3O3 — CID 142092573

IUPACtert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-7-8-4-5-9(11(14)15)10(17)6-8/h4-6,17H,7H2,1-3H3,(H3,14,15)(H,16,18)
InChIKeyKPOZPUWDECKIRV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds3

About tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate

tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate (PubChem CID 142092573) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
PubChem CID142092573
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-7-8-4-5-9(11(14)15)10(17)6-8/h4-6,17H,7H2,1-3H3,(H3,14,15)(H,16,18)
InChIKeyKPOZPUWDECKIRV-UHFFFAOYSA-N
XLogP1.70
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate (CID 142092573) is tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate?
The InChIKey is KPOZPUWDECKIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-7-8-4-5-9(11(14)15)10(17)6-8/h4-6,17H,7H2,1-3H3,(H3,14,15)(H,16,18).
What are the key properties of tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate?
tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate has a molecular weight of 265.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate is sourced from PubChem (CID 142092573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).