tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate

C14H17BrClNO2 — CID 169468558

IUPACtert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-12(16)11(15)9-10/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyYKSKTPCTHILCBY-UHFFFAOYSA-N
MW346.65 g/mol
LogP4.64
Rot. Bonds3

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

tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate (PubChem CID 169468558) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
PubChem CID169468558
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Nametert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-12(16)11(15)9-10/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyYKSKTPCTHILCBY-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-[3-(4,5-dibromothiophen-2-yl)prop-2-enyl]carbamate
CID 169468821
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate (CID 169468558) is tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate?
The InChIKey is YKSKTPCTHILCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-12(16)11(15)9-10/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate has a molecular weight of 346.65 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).