methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate

C12H21NO2 — CID 77074119

IUPACmethyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC1CC1C
InChIInChI=1S/C12H21NO2/c1-9(12(14)15-4)5-6-13(3)8-11-7-10(11)2/h5,10-11H,6-8H2,1-4H3
InChIKeyJNMXCOGTWULUFW-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate

methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate (PubChem CID 77074119) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate
PubChem CID77074119
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CC1CC1C
InChIInChI=1S/C12H21NO2/c1-9(12(14)15-4)5-6-13(3)8-11-7-10(11)2/h5,10-11H,6-8H2,1-4H3
InChIKeyJNMXCOGTWULUFW-UHFFFAOYSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate (CID 77074119) is methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate is COC(=O)C(C)=CCN(C)CC1CC1C.
What is the InChIKey of methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate?
The InChIKey is JNMXCOGTWULUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(12(14)15-4)5-6-13(3)8-11-7-10(11)2/h5,10-11H,6-8H2,1-4H3.
What are the key properties of methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate?
methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]but-2-enoate is sourced from PubChem (CID 77074119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).