tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate

C13H16BrClN2O5 — CID 154998338

IUPACtert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate
SMILESCCOc1c(Br)cnc(OC(=O)NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C13H16BrClN2O5/c1-5-20-9-7(14)6-16-10(8(9)15)21-11(18)17-12(19)22-13(2,3)4/h6H,5H2,1-4H3,(H,17,18,19)
InChIKeyDMKKHTUESBDSJB-UHFFFAOYSA-N
MW395.64 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate

tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate (PubChem CID 154998338) has the molecular formula C13H16BrClN2O5 and a molecular weight of 395.64 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate
PubChem CID154998338
Molecular FormulaC13H16BrClN2O5
Molecular Weight395.64 g/mol
Exact Mass393.99
IUPAC Nametert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate
SMILESCCOc1c(Br)cnc(OC(=O)NC(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C13H16BrClN2O5/c1-5-20-9-7(14)6-16-10(8(9)15)21-11(18)17-12(19)22-13(2,3)4/h6H,5H2,1-4H3,(H,17,18,19)
InChIKeyDMKKHTUESBDSJB-UHFFFAOYSA-N
XLogP3.92
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate
CID 162129001
tert-butyl N-(4-chloro-3-ethoxy-5-nitro-2-pyridinyl)carbamate
CID 118996751
sodium;5-(bromomethyl)-2-chloropyrimidine;tert-butyl N-[(2-chloropyrimidin-5-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydride
CID 167711420
tert-butyl N-(2-amino-6-chlorophenoxy)carbonylcarbamate
CID 170155819
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
CID 162342831
tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
CID 57334481
tert-butyl N-(5-bromo-2-oxo-1H-pyrimidin-6-yl)carbamate
CID 69088343
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-[1-(3-bromo-5-chloro-4-cyano-2-ethoxyphenyl)ethyl]carbamate
CID 123418761
tert-butyl N-[(2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3,3-dimethylbutyl]carbamate
CID 87428396
tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 142447480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate (CID 154998338) is tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate is CCOc1c(Br)cnc(OC(=O)NC(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate?
The InChIKey is DMKKHTUESBDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O5/c1-5-20-9-7(14)6-16-10(8(9)15)21-11(18)17-12(19)22-13(2,3)4/h6H,5H2,1-4H3,(H,17,18,19).
What are the key properties of tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate?
tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate has a molecular weight of 395.64 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate is sourced from PubChem (CID 154998338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).