dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate

C16H20N2O7 — CID 122394680

IUPACdimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C16H20N2O7/c1-16(2,3)17-13(19)10-7-6-9(18(22)23)8-11(10)12(14(20)24-4)15(21)25-5/h6-8,12H,1-5H3,(H,17,19)
InChIKeyAYKQPDKLVQLIBA-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.55
Rot. Bonds5

About dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate

dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate (PubChem CID 122394680) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate
PubChem CID122394680
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Namedimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C16H20N2O7/c1-16(2,3)17-13(19)10-7-6-9(18(22)23)8-11(10)12(14(20)24-4)15(21)25-5/h6-8,12H,1-5H3,(H,17,19)
InChIKeyAYKQPDKLVQLIBA-UHFFFAOYSA-N
XLogP1.55
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
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

Methyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]acetate
CID 139093983
Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
Ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate
CID 21110117
Methyl 4-nitro-2-(2-oxopyrrolidin-3-yl)benzoate
CID 141316005
Ethyl 2-[5-nitro-2-[(2-nitrophenyl)carbamoyl]phenyl]acetate
CID 145825915
methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 10356179
Methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate
CID 60616139
Tert-butyl 7-nitro-1-oxo-2,3-dihydro-2-benzazepine-5-carboxylate
CID 102221519
dimethyl 2-[(1R)-1-cyclohexyl-2-[(4-nitrobenzoyl)amino]ethyl]propanedioate
CID 102336301
1-[(2-Methyl-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538568
2-Methyl-2-[(2-methyl-4-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120545184
3,4-Dimethyl-3-[(2-methyl-4-nitrobenzoyl)amino]pentanoic acid
CID 121882324

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate (CID 122394680) is dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate is COC(=O)C(C(=O)OC)c1cc([N+](=O)[O-])ccc1C(=O)NC(C)(C)C.
What is the InChIKey of dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate?
The InChIKey is AYKQPDKLVQLIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-16(2,3)17-13(19)10-7-6-9(18(22)23)8-11(10)12(14(20)24-4)15(21)25-5/h6-8,12H,1-5H3,(H,17,19).
What are the key properties of dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate?
dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate has a molecular weight of 352.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate is sourced from PubChem (CID 122394680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).