ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate

C13H18N2O4 — CID 117049890

IUPACethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
SMILESCCOC(=O)C(C)(CCN)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-3-19-12(16)13(2,8-9-14)10-6-4-5-7-11(10)15(17)18/h4-7H,3,8-9,14H2,1-2H3
InChIKeyDIBMVGWVEIJGAY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.76
Rot. Bonds6

About ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate

ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate (PubChem CID 117049890) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
PubChem CID117049890
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
SMILESCCOC(=O)C(C)(CCN)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-3-19-12(16)13(2,8-9-14)10-6-4-5-7-11(10)15(17)18/h4-7H,3,8-9,14H2,1-2H3
InChIKeyDIBMVGWVEIJGAY-UHFFFAOYSA-N
XLogP1.76
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid
CID 21020239
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
CID 175893805
ethyl 2-(2-cyanophenyl)-2-methylbutanoate
CID 117047728
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate?
The IUPAC name of ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate (CID 117049890) is ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate?
The canonical SMILES for ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate is CCOC(=O)C(C)(CCN)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate?
The InChIKey is DIBMVGWVEIJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-12(16)13(2,8-9-14)10-6-4-5-7-11(10)15(17)18/h4-7H,3,8-9,14H2,1-2H3.
What are the key properties of ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate?
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate has a molecular weight of 266.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate is sourced from PubChem (CID 117049890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).