tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane

C18H23N3O5 — CID 123844996

IUPACtert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ccn1
InChIInChI=1S/C16H17N3O5.C2H6/c1-16(2,3)24-15(20)18-14-10-13(8-9-17-14)23-12-6-4-11(5-7-12)19(21)22;1-2/h4-10H,1-3H3,(H,17,18,20);1-2H3
InChIKeyLNLTYHGWTSOWBU-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane

tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane (PubChem CID 123844996) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
PubChem CID123844996
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nametert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ccn1
InChIInChI=1S/C16H17N3O5.C2H6/c1-16(2,3)24-15(20)18-14-10-13(8-9-17-14)23-12-6-4-11(5-7-12)19(21)22;1-2/h4-10H,1-3H3,(H,17,18,20);1-2H3
InChIKeyLNLTYHGWTSOWBU-UHFFFAOYSA-N
XLogP5.16
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
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

tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate
CID 174638981
1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea
CID 174500763
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane (CID 123844996) is tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane?
The InChIKey is LNLTYHGWTSOWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5.C2H6/c1-16(2,3)24-15(20)18-14-10-13(8-9-17-14)23-12-6-4-11(5-7-12)19(21)22;1-2/h4-10H,1-3H3,(H,17,18,20);1-2H3.
What are the key properties of tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane?
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane has a molecular weight of 361.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane is sourced from PubChem (CID 123844996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).