potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate

C22H40BrKN2O7 — CID 162181141

IUPACpotassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate
SMILESC=CN(C=O)CC(=O)OC(C)(C)C.C=CNC=O.CC(C)(C)OC(=O)CBr.CC(C)(C)[O-].[K+]
InChIInChI=1S/C9H15NO3.C6H11BrO2.C4H9O.C3H5NO.K/c1-5-10(7-11)6-8(12)13-9(2,3)4;1-6(2,3)9-5(8)4-7;1-4(2,3)5;1-2-4-3-5;/h5,7H,1,6H2,2-4H3;4H2,1-3H3;1-3H3;2-3H,1H2,(H,4,5);/q;;-1;;+1
InChIKeyZPAOCPNBZSSCAZ-UHFFFAOYSA-N
MW563.57 g/mol
LogP-0.32
Rot. Bonds7

About potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate

potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate (PubChem CID 162181141) has the molecular formula C22H40BrKN2O7 and a molecular weight of 563.57 g/mol. Its IUPAC name is potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate
PubChem CID162181141
Molecular FormulaC22H40BrKN2O7
Molecular Weight563.57 g/mol
Exact Mass562.17
IUPAC Namepotassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate
SMILESC=CN(C=O)CC(=O)OC(C)(C)C.C=CNC=O.CC(C)(C)OC(=O)CBr.CC(C)(C)[O-].[K+]
InChIInChI=1S/C9H15NO3.C6H11BrO2.C4H9O.C3H5NO.K/c1-5-10(7-11)6-8(12)13-9(2,3)4;1-6(2,3)9-5(8)4-7;1-4(2,3)5;1-2-4-3-5;/h5,7H,1,6H2,2-4H3;4H2,1-3H3;1-3H3;2-3H,1H2,(H,4,5);/q;;-1;;+1
InChIKeyZPAOCPNBZSSCAZ-UHFFFAOYSA-N
XLogP-0.32
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol
CID 167572644
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
tert-butyl 2-formamidoacetate
CID 11469223
2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl 2-[amino(methyl)amino]acetate
CID 11805056
tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
CID 145159668
tert-butyl 3-formamido-4-hydroxybutanoate
CID 163370404
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
2-[formyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
CID 140596423
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
tert-butyl 2-[ethyl-[2-(methylamino)ethyl]amino]acetate
CID 123348622

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate?
The IUPAC name of potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate (CID 162181141) is potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate.
What is the SMILES notation for potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate?
The canonical SMILES for potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate is C=CN(C=O)CC(=O)OC(C)(C)C.C=CNC=O.CC(C)(C)OC(=O)CBr.CC(C)(C)[O-].[K+].
What is the InChIKey of potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate?
The InChIKey is ZPAOCPNBZSSCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.C6H11BrO2.C4H9O.C3H5NO.K/c1-5-10(7-11)6-8(12)13-9(2,3)4;1-6(2,3)9-5(8)4-7;1-4(2,3)5;1-2-4-3-5;/h5,7H,1,6H2,2-4H3;4H2,1-3H3;1-3H3;2-3H,1H2,(H,4,5);/q;;-1;;+1.
What are the key properties of potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate?
potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate has a molecular weight of 563.57 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl 2-bromoacetate;tert-butyl 2-[ethenyl(formyl)amino]acetate;N-ethenylformamide;2-methylpropan-2-olate is sourced from PubChem (CID 162181141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).