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

C22H26N2O6 — CID 135323556

IUPACtert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ccccc2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O6/c1-21(2,3)29-19(25)14-11-12-17(18(13-14)24(27)28)23-16-10-8-7-9-15(16)20(26)30-22(4,5)6/h7-13,23H,1-6H3
InChIKeyBFFBXNAJCDVJQG-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.25
Rot. Bonds5

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

tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate (PubChem CID 135323556) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
PubChem CID135323556
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nametert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2ccccc2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O6/c1-21(2,3)29-19(25)14-11-12-17(18(13-14)24(27)28)23-16-10-8-7-9-15(16)20(26)30-22(4,5)6/h7-13,23H,1-6H3
InChIKeyBFFBXNAJCDVJQG-UHFFFAOYSA-N
XLogP5.25
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-acetyl-3-nitrobenzoate
CID 71466813
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964
4-anilino-3-nitrobenzoic acid
CID 3824366
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
[2-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(2-nitroanilino)phenyl]methanone
CID 18358094
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate?
The IUPAC name of tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate (CID 135323556) is tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate?
The canonical SMILES for tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate is CC(C)(C)OC(=O)c1ccc(Nc2ccccc2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate?
The InChIKey is BFFBXNAJCDVJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-21(2,3)29-19(25)14-11-12-17(18(13-14)24(27)28)23-16-10-8-7-9-15(16)20(26)30-22(4,5)6/h7-13,23H,1-6H3.
What are the key properties of tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate?
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate has a molecular weight of 414.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate is sourced from PubChem (CID 135323556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).