ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate

C17H24N2O6 — CID 118347926

IUPACethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(CCNC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O6/c1-5-24-15(20)14(10-11-18-16(21)25-17(2,3)4)12-6-8-13(9-7-12)19(22)23/h6-9,14H,5,10-11H2,1-4H3,(H,18,21)
InChIKeyWSKBJEAMCDMZFB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.16
Rot. Bonds7

About ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate (PubChem CID 118347926) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
PubChem CID118347926
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C(CCNC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O6/c1-5-24-15(20)14(10-11-18-16(21)25-17(2,3)4)12-6-8-13(9-7-12)19(22)23/h6-9,14H,5,10-11H2,1-4H3,(H,18,21)
InChIKeyWSKBJEAMCDMZFB-UHFFFAOYSA-N
XLogP3.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
2-[(3R)-4-ethoxy-3-(4-nitrophenyl)-4-oxobutyl]benzenesulfonic acid
CID 141412342
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate?
The IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate (CID 118347926) is ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate?
The canonical SMILES for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate is CCOC(=O)C(CCNC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate?
The InChIKey is WSKBJEAMCDMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-5-24-15(20)14(10-11-18-16(21)25-17(2,3)4)12-6-8-13(9-7-12)19(22)23/h6-9,14H,5,10-11H2,1-4H3,(H,18,21).
What are the key properties of ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate?
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate has a molecular weight of 352.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate is sourced from PubChem (CID 118347926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).