tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate

C11H19BrN2O4 — CID 142485228

IUPACtert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate
SMILES[H]/N=C(OCC)/C(CBr)=N\OCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19BrN2O4/c1-5-16-10(13)8(6-12)14-17-7-9(15)18-11(2,3)4/h13H,5-7H2,1-4H3/b13-10-,14-8-
InChIKeyVCHHGKVUTRPWOS-RRSUZHDMSA-N
MW323.19 g/mol
LogP2.11
Rot. Bonds6

About tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate

tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate (PubChem CID 142485228) has the molecular formula C11H19BrN2O4 and a molecular weight of 323.19 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate
PubChem CID142485228
Molecular FormulaC11H19BrN2O4
Molecular Weight323.19 g/mol
Exact Mass322.05
IUPAC Nametert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate
SMILES[H]/N=C(OCC)/C(CBr)=N\OCC(=O)OC(C)(C)C
InChIInChI=1S/C11H19BrN2O4/c1-5-16-10(13)8(6-12)14-17-7-9(15)18-11(2,3)4/h13H,5-7H2,1-4H3/b13-10-,14-8-
InChIKeyVCHHGKVUTRPWOS-RRSUZHDMSA-N
XLogP2.11
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid
CID 56999055
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate
CID 10519400
tert-butyl 2-bromoethanimidate
CID 143873839
methyl (2Z)-3-ethoxy-2-(fluoromethoxyimino)-3-iminopropanoate
CID 139788946
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
tert-butyl 2-aminoacetate;ethane
CID 143116857
ethyl (Z)-2-aminobut-2-enimidate
CID 163810259
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
tert-butyl 2-[(1-amino-1-imino-3,3-dimethylbutan-2-yl)carbamoyloxy]acetate
CID 162368164
tert-butyl propanoate;hydrobromide
CID 172778720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate?
The IUPAC name of tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate (CID 142485228) is tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate?
The canonical SMILES for tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate is [H]/N=C(OCC)/C(CBr)=N\OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate?
The InChIKey is VCHHGKVUTRPWOS-RRSUZHDMSA-N. The full InChI is InChI=1S/C11H19BrN2O4/c1-5-16-10(13)8(6-12)14-17-7-9(15)18-11(2,3)4/h13H,5-7H2,1-4H3/b13-10-,14-8-.
What are the key properties of tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate?
tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate has a molecular weight of 323.19 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-(3-bromo-1-ethoxy-1-iminopropan-2-ylidene)amino]oxyacetate is sourced from PubChem (CID 142485228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).