tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate

C14H20BrNO4 — CID 46318386

IUPACtert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO4/c1-14(2,3)20-13(19)16(6-7-17)9-10-8-11(15)4-5-12(10)18/h4-5,8,17-18H,6-7,9H2,1-3H3
InChIKeyYFNZPSVBCBMUEW-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 46318386) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID46318386
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Nametert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)Cc1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO4/c1-14(2,3)20-13(19)16(6-7-17)9-10-8-11(15)4-5-12(10)18/h4-5,8,17-18H,6-7,9H2,1-3H3
InChIKeyYFNZPSVBCBMUEW-UHFFFAOYSA-N
XLogP2.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate (CID 46318386) is tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)Cc1cc(Br)ccc1O.
What is the InChIKey of tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is YFNZPSVBCBMUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-14(2,3)20-13(19)16(6-7-17)9-10-8-11(15)4-5-12(10)18/h4-5,8,17-18H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 346.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 46318386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).