tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate

C15H20BrNO4 — CID 169468785

IUPACtert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1cc(Br)c(C=CCNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(19)17-7-5-6-10-8-12(18)13(20-4)9-11(10)16/h5-6,8-9,18H,7H2,1-4H3,(H,17,19)
InChIKeySWMAMJXBTHPAJI-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate (PubChem CID 169468785) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
PubChem CID169468785
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nametert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1cc(Br)c(C=CCNC(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(19)17-7-5-6-10-8-12(18)13(20-4)9-11(10)16/h5-6,8-9,18H,7H2,1-4H3,(H,17,19)
InChIKeySWMAMJXBTHPAJI-UHFFFAOYSA-N
XLogP3.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169472900
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468079
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(5-amino-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467247
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate (CID 169468785) is tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate is COc1cc(Br)c(C=CCNC(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
The InChIKey is SWMAMJXBTHPAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(19)17-7-5-6-10-8-12(18)13(20-4)9-11(10)16/h5-6,8-9,18H,7H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate has a molecular weight of 358.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).