methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate

C12H21NO2 — CID 83848866

IUPACmethyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CCN(C)C1CC(C)C
InChIInChI=1S/C12H21NO2/c1-9(2)7-11-10(5-6-13(11)3)8-12(14)15-4/h8-9,11H,5-7H2,1-4H3/b10-8+
InChIKeyIXJNJLGIFGSZBO-CSKARUKUSA-N
MW211.31 g/mol
LogP1.84
Rot. Bonds3

About methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate

methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate (PubChem CID 83848866) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate
PubChem CID83848866
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Namemethyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CCN(C)C1CC(C)C
InChIInChI=1S/C12H21NO2/c1-9(2)7-11-10(5-6-13(11)3)8-12(14)15-4/h8-9,11H,5-7H2,1-4H3/b10-8+
InChIKeyIXJNJLGIFGSZBO-CSKARUKUSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.84
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 (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate (CID 83848866) is methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate is COC(=O)/C=C1\CCN(C)C1CC(C)C.
What is the InChIKey of methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate?
The InChIKey is IXJNJLGIFGSZBO-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)7-11-10(5-6-13(11)3)8-12(14)15-4/h8-9,11H,5-7H2,1-4H3/b10-8+.
What are the key properties of methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate?
methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate has a molecular weight of 211.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-methyl-2-(2-methylpropyl)pyrrolidin-3-ylidene]acetate is sourced from PubChem (CID 83848866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).