[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate

C15H19BrN2O3 — CID 175406249

IUPAC[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate
SMILESCOc1cc(Br)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C
InChIInChI=1S/C15H19BrN2O3/c1-15(2,3)18-14(19)21-12(9-17)7-10-5-6-11(16)8-13(10)20-4/h5-6,8,12H,7H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyWTGCKUZVSZVBCK-LBPRGKRZSA-N
MW355.23 g/mol
LogP3.42
Rot. Bonds4

About [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate

[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate (PubChem CID 175406249) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate
PubChem CID175406249
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate
SMILESCOc1cc(Br)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C
InChIInChI=1S/C15H19BrN2O3/c1-15(2,3)18-14(19)21-12(9-17)7-10-5-6-11(16)8-13(10)20-4/h5-6,8,12H,7H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyWTGCKUZVSZVBCK-LBPRGKRZSA-N
XLogP3.42
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea
CID 86779098
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3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
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2-(4-bromo-2-methoxyphenyl)-N-ethylacetamide;hydrochloride
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[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175125810
tert-butyl 4-(4-bromo-2-methoxyphenyl)-4-cyanobutanoate
CID 171820800
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65393806
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate (CID 175406249) is [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate is COc1cc(Br)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C.
What is the InChIKey of [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate?
The InChIKey is WTGCKUZVSZVBCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-15(2,3)18-14(19)21-12(9-17)7-10-5-6-11(16)8-13(10)20-4/h5-6,8,12H,7H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate?
[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate has a molecular weight of 355.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).