tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate

C16H22BrNO3 — CID 170491555

IUPACtert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1cc(C=CCCNC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-10-6-5-7-12-8-9-13(17)14(11-12)20-4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19)
InChIKeyUZARUFSORGUOFO-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate (PubChem CID 170491555) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
PubChem CID170491555
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
SMILESCOc1cc(C=CCCNC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-10-6-5-7-12-8-9-13(17)14(11-12)20-4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19)
InChIKeyUZARUFSORGUOFO-UHFFFAOYSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
tert-butyl N-[4-(9,10-dioxophenanthren-3-yl)but-3-enyl]carbamate
CID 170491480
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
tert-butyl N-[4-(9H-fluoren-2-yl)but-3-enyl]carbamate
CID 170491424
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate (CID 170491555) is tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate is COc1cc(C=CCCNC(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate?
The InChIKey is UZARUFSORGUOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-16(2,3)21-15(19)18-10-6-5-7-12-8-9-13(17)14(11-12)20-4/h5,7-9,11H,6,10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate has a molecular weight of 356.26 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170491555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).