N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate

C8H15NO3 — CID 142867700

IUPACN-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OC.CNC
InChIInChI=1S/C6H8O3.C2H7N/c1-4(2)5(7)6(8)9-3;1-3-2/h1H2,2-3H3;3H,1-2H3
InChIKeyMEDWPALLRWKOCG-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.14
Rot. Bonds2

About N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate

N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate (PubChem CID 142867700) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate.

Molecular Properties

Compound NameN-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate
PubChem CID142867700
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OC.CNC
InChIInChI=1S/C6H8O3.C2H7N/c1-4(2)5(7)6(8)9-3;1-3-2/h1H2,2-3H3;3H,1-2H3
InChIKeyMEDWPALLRWKOCG-UHFFFAOYSA-N
XLogP0.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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azane;ethane;bis(methyl 2-methylprop-2-enoate)
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CID 87195360
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CID 175106203
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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate?
The IUPAC name of N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate (CID 142867700) is N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate.
What is the SMILES notation for N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate?
The canonical SMILES for N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate is C=C(C)C(=O)C(=O)OC.CNC.
What is the InChIKey of N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate?
The InChIKey is MEDWPALLRWKOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C2H7N/c1-4(2)5(7)6(8)9-3;1-3-2/h1H2,2-3H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate?
N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate has a molecular weight of 173.21 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate is sourced from PubChem (CID 142867700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).