tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate

C15H21NO5 — CID 118992982

IUPACtert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21NO5/c1-14(2,3)20-12-8-7-10(9-11(12)16(18)19)13(17)21-15(4,5)6/h7-9H,1-6H3
InChIKeyZEMPJOPTZVBAET-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate

tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate (PubChem CID 118992982) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
PubChem CID118992982
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21NO5/c1-14(2,3)20-12-8-7-10(9-11(12)16(18)19)13(17)21-15(4,5)6/h7-9H,1-6H3
InChIKeyZEMPJOPTZVBAET-UHFFFAOYSA-N
XLogP3.73
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
CID 130367465
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
tert-butyl 4-(dipropylamino)-3,5-dinitrobenzoate
CID 21274278
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
CID 70125960
tert-butyl 2-nitrobenzoate;ethane
CID 142865512

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate?
The IUPAC name of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate (CID 118992982) is tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate?
The canonical SMILES for tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate is CC(C)(C)OC(=O)c1ccc(OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate?
The InChIKey is ZEMPJOPTZVBAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)20-12-8-7-10(9-11(12)16(18)19)13(17)21-15(4,5)6/h7-9H,1-6H3.
What are the key properties of tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate?
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate has a molecular weight of 295.33 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate is sourced from PubChem (CID 118992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).