2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate

C12H21NO4 — CID 87354353

IUPAC2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CC(C)(C)C(=CN)C(=O)O
InChIInChI=1S/C7H13NO2.C5H8O2/c1-7(2,3)5(4-8)6(9)10;1-4(2)5(6)7-3/h4H,8H2,1-3H3,(H,9,10);1H2,2-3H3
InChIKeyZUCILZISAHNLFB-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.70
Rot. Bonds2

About 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate

2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate (PubChem CID 87354353) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate
PubChem CID87354353
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CC(C)(C)C(=CN)C(=O)O
InChIInChI=1S/C7H13NO2.C5H8O2/c1-7(2,3)5(4-8)6(9)10;1-4(2)5(6)7-3/h4H,8H2,1-3H3,(H,9,10);1H2,2-3H3
InChIKeyZUCILZISAHNLFB-UHFFFAOYSA-N
XLogP1.70
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.70
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

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
2,2-dimethylbutane;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175215744
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
formonitrile;2-hydroxy-2-methylpropanenitrile;methanol;methyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid);propan-2-one
CID 160587421

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate (CID 87354353) is 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.CC(C)(C)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is ZUCILZISAHNLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C5H8O2/c1-7(2,3)5(4-8)6(9)10;1-4(2)5(6)7-3/h4H,8H2,1-3H3,(H,9,10);1H2,2-3H3.
What are the key properties of 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate?
2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3,3-dimethylbutanoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87354353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).