tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate

C22H26BrFN2O3 — CID 166516021

IUPACtert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCc1c(Br)cccc1/C=C(\F)c1ccc(CN(CCO)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H26BrFN2O3/c1-15-17(6-5-7-18(15)23)12-19(24)20-9-8-16(13-25-20)14-26(10-11-27)21(28)29-22(2,3)4/h5-9,12-13,27H,10-11,14H2,1-4H3/b19-12-
InChIKeyJGACQADSLLAYLU-UNOMPAQXSA-N
MW465.36 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 166516021) has the molecular formula C22H26BrFN2O3 and a molecular weight of 465.36 g/mol. Its IUPAC name is tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
PubChem CID166516021
Molecular FormulaC22H26BrFN2O3
Molecular Weight465.36 g/mol
Exact Mass464.11
IUPAC Nametert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate
SMILESCc1c(Br)cccc1/C=C(\F)c1ccc(CN(CCO)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H26BrFN2O3/c1-15-17(6-5-7-18(15)23)12-19(24)20-9-8-16(13-25-20)14-26(10-11-27)21(28)29-22(2,3)4/h5-9,12-13,27H,10-11,14H2,1-4H3/b19-12-
InChIKeyJGACQADSLLAYLU-UNOMPAQXSA-N
XLogP5.35
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 166516021) is tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate is Cc1c(Br)cccc1/C=C(\F)c1ccc(CN(CCO)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is JGACQADSLLAYLU-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H26BrFN2O3/c1-15-17(6-5-7-18(15)23)12-19(24)20-9-8-16(13-25-20)14-26(10-11-27)21(28)29-22(2,3)4/h5-9,12-13,27H,10-11,14H2,1-4H3/b19-12-.
What are the key properties of tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 465.36 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 166516021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).