tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate

C19H31N3O5 — CID 156694765

IUPACtert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate
SMILESCC(C)c1cc(OCCN(C)C(=O)OC(C)(C)C)nc(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C19H31N3O5/c1-12(2)14-11-15(20-16(13(3)4)17(14)22(24)25)26-10-9-21(8)18(23)27-19(5,6)7/h11-13H,9-10H2,1-8H3
InChIKeyBZWKNZPCPHYPGZ-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 156694765) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate
PubChem CID156694765
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Nametert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate
SMILESCC(C)c1cc(OCCN(C)C(=O)OC(C)(C)C)nc(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C19H31N3O5/c1-12(2)14-11-15(20-16(13(3)4)17(14)22(24)25)26-10-9-21(8)18(23)27-19(5,6)7/h11-13H,9-10H2,1-8H3
InChIKeyBZWKNZPCPHYPGZ-UHFFFAOYSA-N
XLogP4.48
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamic acid
CID 146303885
methyl-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]methyl]carbamic acid
CID 146303840
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121
tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
CID 144847524
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine
CID 158674234
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-[2-(2,5-difluoro-4-formylphenoxy)ethyl]-N-methylcarbamate
CID 157021850
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate (CID 156694765) is tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate is CC(C)c1cc(OCCN(C)C(=O)OC(C)(C)C)nc(C(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is BZWKNZPCPHYPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-12(2)14-11-15(20-16(13(3)4)17(14)22(24)25)26-10-9-21(8)18(23)27-19(5,6)7/h11-13H,9-10H2,1-8H3.
What are the key properties of tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 156694765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).