CAS 64318-28-1|tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate|N-Boc-2-(4-hydroxyphenyl)ethylamine|tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate|N-Boc-酪胺|N-Boc-tyramine|2-(4-Hydroxyphenyl)ethy...

General Information

Structure

Molecular Formula

C₁₃H₁₉NO₃

Molecular Mass

237.29486

Exact Mass

237.13649347

Charge

InChI

InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)

InChIKey

ILNOTKMMDBWGOK-UHFFFAOYSA-N

Canonic Smiles

O=C(OC(C)(C)C)NCCc1ccc(cc1)O

Isomeric Smiles

N(CCc1ccc(cc1)O)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

9.504586

H Acceptors

H Donor

LogD (pH = 5.5)

2.5761647

LogD (pH = 7.4)

2.572827

Log P

2.5762076

Molar Refractivity

66.1403

Polarizability

25.725065

Polar Surface Area

58.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate

Synonyms

N-Boc-2-(4-hydroxyphenyl)ethylamineN-Boc-酪胺N-Boc-tyramineBoc-Tyramine2-(4-Hydroxyphenyl)ethylcarbamic Acid tert-Butyl EsterN-tert-Butoxycarbonyl TyramineN-[2-(4-Hydroxyphenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester4-[2-(N-tert-Butoxycarbonylamino)ethyl]phenol

IUPAC name

tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

PubChem SID

MDL Number