3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate

C14H16BrNO6 — CID 171586563

IUPAC3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrNO6/c1-14(2,3)22-13(18)11(12(17)21-4)9-7-8(15)5-6-10(9)16(19)20/h5-7,11H,1-4H3
InChIKeyLMPQJWBYSZQWJH-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.96
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate (PubChem CID 171586563) has the molecular formula C14H16BrNO6 and a molecular weight of 374.19 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
PubChem CID171586563
Molecular FormulaC14H16BrNO6
Molecular Weight374.19 g/mol
Exact Mass373.02
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16BrNO6/c1-14(2,3)22-13(18)11(12(17)21-4)9-7-8(15)5-6-10(9)16(19)20/h5-7,11H,1-4H3
InChIKeyLMPQJWBYSZQWJH-UHFFFAOYSA-N
XLogP2.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl 2-[5-bromo-2-(tert-butylcarbamoyl)phenyl]propanedioate
CID 122394682
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
1-O-tert-butyl 6-O-methyl 2-(2-nitrophenyl)-3-oxohexanedioate
CID 42643740
(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169095785
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
CID 67760003
methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 91647493

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate (CID 171586563) is 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate?
The InChIKey is LMPQJWBYSZQWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO6/c1-14(2,3)22-13(18)11(12(17)21-4)9-7-8(15)5-6-10(9)16(19)20/h5-7,11H,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate has a molecular weight of 374.19 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate is sourced from PubChem (CID 171586563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).