tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate

C18H21N3O7 — CID 149150815

IUPACtert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)=CC=C1N
InChIInChI=1S/C18H21N3O7/c1-18(2,3)28-16(22)20-10-12(4-9-15(20)19)11-26-17(23)27-14-7-5-13(6-8-14)21(24)25/h4-9H,10-11,19H2,1-3H3
InChIKeyOEJUIWYFVZDXSP-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate

tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate (PubChem CID 149150815) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate
PubChem CID149150815
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Nametert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)=CC=C1N
InChIInChI=1S/C18H21N3O7/c1-18(2,3)28-16(22)20-10-12(4-9-15(20)19)11-26-17(23)27-14-7-5-13(6-8-14)21(24)25/h4-9H,10-11,19H2,1-3H3
InChIKeyOEJUIWYFVZDXSP-UHFFFAOYSA-N
XLogP3.09
TPSA134.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
3-O-tert-butyl 1-O-(4-nitrophenyl) pyrazole-1,3-dicarboxylate
CID 135384155
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate (CID 149150815) is tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COC(=O)Oc2ccc([N+](=O)[O-])cc2)=CC=C1N.
What is the InChIKey of tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate?
The InChIKey is OEJUIWYFVZDXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-18(2,3)28-16(22)20-10-12(4-9-15(20)19)11-26-17(23)27-14-7-5-13(6-8-14)21(24)25/h4-9H,10-11,19H2,1-3H3.
What are the key properties of tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate?
tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-3-[(4-nitrophenoxy)carbonyloxymethyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 149150815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).