1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate

C17H21NO7 — CID 42643740

IUPAC1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate
SMILESCOC(=O)CCC(=O)C(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO7/c1-17(2,3)25-16(21)15(13(19)9-10-14(20)24-4)11-7-5-6-8-12(11)18(22)23/h5-8,15H,9-10H2,1-4H3
InChIKeyULVBNYGPECTCKB-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.54
Rot. Bonds7

About 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate

1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate (PubChem CID 42643740) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate
PubChem CID42643740
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate
SMILESCOC(=O)CCC(=O)C(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO7/c1-17(2,3)25-16(21)15(13(19)9-10-14(20)24-4)11-7-5-6-8-12(11)18(22)23/h5-8,15H,9-10H2,1-4H3
InChIKeyULVBNYGPECTCKB-UHFFFAOYSA-N
XLogP2.54
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
CID 118380469
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
CID 157356739
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate (CID 42643740) is 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate is COC(=O)CCC(=O)C(C(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate?
The InChIKey is ULVBNYGPECTCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-17(2,3)25-16(21)15(13(19)9-10-14(20)24-4)11-7-5-6-8-12(11)18(22)23/h5-8,15H,9-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate?
1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate has a molecular weight of 351.36 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate is sourced from PubChem (CID 42643740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).