methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate

C16H22N2O6 — CID 147159057

IUPACmethyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-14(19)6-5-9-17-12-10-11(15(20)23-4)7-8-13(12)18(21)22/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyBVLUAMJZJBOKSO-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.92
Rot. Bonds7

About methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate

methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate (PubChem CID 147159057) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
PubChem CID147159057
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemethyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)24-14(19)6-5-9-17-12-10-11(15(20)23-4)7-8-13(12)18(21)22/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyBVLUAMJZJBOKSO-UHFFFAOYSA-N
XLogP2.92
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate?
The IUPAC name of methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate (CID 147159057) is methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate?
The InChIKey is BVLUAMJZJBOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,3)24-14(19)6-5-9-17-12-10-11(15(20)23-4)7-8-13(12)18(21)22/h7-8,10,17H,5-6,9H2,1-4H3.
What are the key properties of methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate?
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate has a molecular weight of 338.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate is sourced from PubChem (CID 147159057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).