tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate

C15H21BrN2O4 — CID 170457890

IUPACtert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate
SMILESCOc1cc(C/C(C)=N/NC(=O)OC(C)(C)C)cc(Br)c1O
InChIInChI=1S/C15H21BrN2O4/c1-9(17-18-14(20)22-15(2,3)4)6-10-7-11(16)13(19)12(8-10)21-5/h7-8,19H,6H2,1-5H3,(H,18,20)/b17-9+
InChIKeyKVTURVDJXWTWAW-RQZCQDPDSA-N
MW373.25 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate

tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate (PubChem CID 170457890) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate
PubChem CID170457890
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Nametert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate
SMILESCOc1cc(C/C(C)=N/NC(=O)OC(C)(C)C)cc(Br)c1O
InChIInChI=1S/C15H21BrN2O4/c1-9(17-18-14(20)22-15(2,3)4)6-10-7-11(16)13(19)12(8-10)21-5/h7-8,19H,6H2,1-5H3,(H,18,20)/b17-9+
InChIKeyKVTURVDJXWTWAW-RQZCQDPDSA-N
XLogP3.61
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate (CID 170457890) is tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate is COc1cc(C/C(C)=N/NC(=O)OC(C)(C)C)cc(Br)c1O.
What is the InChIKey of tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate?
The InChIKey is KVTURVDJXWTWAW-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-9(17-18-14(20)22-15(2,3)4)6-10-7-11(16)13(19)12(8-10)21-5/h7-8,19H,6H2,1-5H3,(H,18,20)/b17-9+.
What are the key properties of tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate?
tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate has a molecular weight of 373.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)propan-2-ylideneamino]carbamate is sourced from PubChem (CID 170457890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).