dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate

C17H22N2O7 — CID 11372009

IUPACdimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C(=O)NC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O7/c1-17(2,3)18-14(20)12(13(15(21)25-4)16(22)26-5)10-6-8-11(9-7-10)19(23)24/h6-9,12-13H,1-5H3,(H,18,20)
InChIKeyHNNQKJOIHGHZJV-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.56
Rot. Bonds6

About dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate

dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate (PubChem CID 11372009) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
PubChem CID11372009
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Namedimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C(=O)NC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O7/c1-17(2,3)18-14(20)12(13(15(21)25-4)16(22)26-5)10-6-8-11(9-7-10)19(23)24/h6-9,12-13H,1-5H3,(H,18,20)
InChIKeyHNNQKJOIHGHZJV-UHFFFAOYSA-N
XLogP1.56
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.56
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

(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
CID 175390173
(3R)-3-hydroxy-2,2-dimethyl-3-(4-nitrophenyl)propanal
CID 129365130
2-methyl-2-[1-(4-nitrophenyl)ethylamino]propanamide
CID 61219970
2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
CID 43472580
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate (CID 11372009) is dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate is COC(=O)C(C(=O)OC)C(C(=O)NC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate?
The InChIKey is HNNQKJOIHGHZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-17(2,3)18-14(20)12(13(15(21)25-4)16(22)26-5)10-6-8-11(9-7-10)19(23)24/h6-9,12-13H,1-5H3,(H,18,20).
What are the key properties of dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate?
dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate has a molecular weight of 366.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 11372009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).