[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate

C17H23NO7 — CID 134568959

IUPAC[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
SMILESCOC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)COC=O
InChIInChI=1S/C17H23NO7/c1-16(2,3)11-7-12(17(4,5)9-24-10-19)14(25-15(20)23-6)8-13(11)18(21)22/h7-8,10H,9H2,1-6H3
InChIKeySDCYHPNWQSJDMB-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.49
Rot. Bonds6

About [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate

[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate (PubChem CID 134568959) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
PubChem CID134568959
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Name[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
SMILESCOC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)COC=O
InChIInChI=1S/C17H23NO7/c1-16(2,3)11-7-12(17(4,5)9-24-10-19)14(25-15(20)23-6)8-13(11)18(21)22/h7-8,10H,9H2,1-6H3
InChIKeySDCYHPNWQSJDMB-UHFFFAOYSA-N
XLogP3.49
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
CID 159270347
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
CID 159114276
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
CID 160643930
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
1,1-bis(4,5-dimethoxy-2-nitrophenyl)ethane-1,2-diol
CID 91230284
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763

Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate?
The IUPAC name of [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate (CID 134568959) is [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate is COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)COC=O.
What is the InChIKey of [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate?
The InChIKey is SDCYHPNWQSJDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-16(2,3)11-7-12(17(4,5)9-24-10-19)14(25-15(20)23-6)8-13(11)18(21)22/h7-8,10H,9H2,1-6H3.
What are the key properties of [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate?
[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate has a molecular weight of 353.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate is sourced from PubChem (CID 134568959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).