methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate

C12H21NO2 — CID 117268254

IUPACmethyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate
SMILESC=C(CC(=O)OC)C1CCN(C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-9(2)13-6-5-11(8-13)10(3)7-12(14)15-4/h9,11H,3,5-8H2,1-2,4H3
InChIKeyXPIHNRGVGUBJNZ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate

methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate (PubChem CID 117268254) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate
PubChem CID117268254
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate
SMILESC=C(CC(=O)OC)C1CCN(C(C)C)C1
InChIInChI=1S/C12H21NO2/c1-9(2)13-6-5-11(8-13)10(3)7-12(14)15-4/h9,11H,3,5-8H2,1-2,4H3
InChIKeyXPIHNRGVGUBJNZ-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate?
The IUPAC name of methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate (CID 117268254) is methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate.
What is the SMILES notation for methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate?
The canonical SMILES for methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate is C=C(CC(=O)OC)C1CCN(C(C)C)C1.
What is the InChIKey of methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate?
The InChIKey is XPIHNRGVGUBJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)13-6-5-11(8-13)10(3)7-12(14)15-4/h9,11H,3,5-8H2,1-2,4H3.
What are the key properties of methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate?
methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate has a molecular weight of 211.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enoate is sourced from PubChem (CID 117268254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).