tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate

C9H18N2O2 — CID 134502254

IUPACtert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate
SMILESCN/C(C(=O)OC(C)(C)C)=C(/C)N
InChIInChI=1S/C9H18N2O2/c1-6(10)7(11-5)8(12)13-9(2,3)4/h11H,10H2,1-5H3/b7-6-
InChIKeyMPLKPTCGXDSOIA-SREVYHEPSA-N
MW186.25 g/mol
LogP0.74
Rot. Bonds2

About tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate

tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate (PubChem CID 134502254) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate
PubChem CID134502254
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate
SMILESCN/C(C(=O)OC(C)(C)C)=C(/C)N
InChIInChI=1S/C9H18N2O2/c1-6(10)7(11-5)8(12)13-9(2,3)4/h11H,10H2,1-5H3/b7-6-
InChIKeyMPLKPTCGXDSOIA-SREVYHEPSA-N
XLogP0.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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sodium tert-butyl acetate
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tert-butyl acetate;iron
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tert-butyl N-methylcarbamate;ethane
CID 142957488
1-O-tert-butyl 2-O-chloro oxalate
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tert-butyl 3-hydroxy-2-(methylcarbamoyl)prop-2-enoate
CID 148841237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate?
The IUPAC name of tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate (CID 134502254) is tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate is CN/C(C(=O)OC(C)(C)C)=C(/C)N.
What is the InChIKey of tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate?
The InChIKey is MPLKPTCGXDSOIA-SREVYHEPSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-6(10)7(11-5)8(12)13-9(2,3)4/h11H,10H2,1-5H3/b7-6-.
What are the key properties of tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate?
tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-amino-2-(methylamino)but-2-enoate is sourced from PubChem (CID 134502254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).