tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate

C16H20BrClN2O3 — CID 123418761

IUPACtert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate
SMILESCCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C16H20BrClN2O3/c1-6-22-14-10(7-12(18)11(8-19)13(14)17)9(2)20-15(21)23-16(3,4)5/h7,9H,6H2,1-5H3,(H,20,21)
InChIKeyRQECKIXWUUBBST-UHFFFAOYSA-N
MW403.70 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate

tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate (PubChem CID 123418761) has the molecular formula C16H20BrClN2O3 and a molecular weight of 403.70 g/mol. Its IUPAC name is tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate
PubChem CID123418761
Molecular FormulaC16H20BrClN2O3
Molecular Weight403.70 g/mol
Exact Mass402.03
IUPAC Nametert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate
SMILESCCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C16H20BrClN2O3/c1-6-22-14-10(7-12(18)11(8-19)13(14)17)9(2)20-15(21)23-16(3,4)5/h7,9H,6H2,1-5H3,(H,20,21)
InChIKeyRQECKIXWUUBBST-UHFFFAOYSA-N
XLogP4.96
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 129410988
tert-butyl N-[(1R)-1-(4-bromo-3,5-diethoxyphenyl)ethyl]carbamate
CID 155595623
tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate
CID 86666905
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
tert-butyl N-[1-[5-chloro-2-methoxy-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 123556274
tert-butyl N-[1-[2-(2-chlorophenyl)-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 156699423
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[1-(4-cyano-1,2-oxazol-3-yl)ethyl]carbamate
CID 130855846
tert-butyl N-[2-(6-acetyl-4-chloro-3-cyano-2-ethenylphenoxy)ethyl]carbamate
CID 86697528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate (CID 123418761) is tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate is CCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C#N)c1Br.
What is the InChIKey of tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate?
The InChIKey is RQECKIXWUUBBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O3/c1-6-22-14-10(7-12(18)11(8-19)13(14)17)9(2)20-15(21)23-16(3,4)5/h7,9H,6H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate has a molecular weight of 403.70 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 123418761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).