tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate

C17H24N2O6 — CID 155680052

IUPACtert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
SMILESCCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-6-7-8-24-15-10-13(18-11(2)20)14(19(22)23)9-12(15)16(21)25-17(3,4)5/h9-10H,6-8H2,1-5H3,(H,18,20)
InChIKeyPGXXUALPJDJPHO-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate

tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate (PubChem CID 155680052) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
PubChem CID155680052
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
SMILESCCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-6-7-8-24-15-10-13(18-11(2)20)14(19(22)23)9-12(15)16(21)25-17(3,4)5/h9-10H,6-8H2,1-5H3,(H,18,20)
InChIKeyPGXXUALPJDJPHO-UHFFFAOYSA-N
XLogP3.69
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-acetamido-2-butoxy-5-[(2-chlorophenyl)methylamino]benzoate
CID 155680023
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
CID 2780656
4-acetamido-2-butoxy-5-(ethylamino)benzoic acid
CID 155680018
methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
2-nitro-N-(2-nitro-4,5-dipropoxyphenyl)benzamide
CID 55460788
ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
methyl 4-acetamido-2-butoxy-5-(dibutylamino)benzoate
CID 154637703
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798
tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
CID 175113640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate?
The IUPAC name of tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate (CID 155680052) is tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate?
The canonical SMILES for tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate is CCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate?
The InChIKey is PGXXUALPJDJPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-6-7-8-24-15-10-13(18-11(2)20)14(19(22)23)9-12(15)16(21)25-17(3,4)5/h9-10H,6-8H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate?
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate has a molecular weight of 352.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate is sourced from PubChem (CID 155680052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).