methyl 3-prop-2-enylpyrrolidine-3-carboxylate

C9H15NO2 — CID 89017875

IUPACmethyl 3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OC)CCNC1
InChIInChI=1S/C9H15NO2/c1-3-4-9(8(11)12-2)5-6-10-7-9/h3,10H,1,4-7H2,2H3
InChIKeyFDGSZLCUNKELFX-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.72
Rot. Bonds3

About methyl 3-prop-2-enylpyrrolidine-3-carboxylate

methyl 3-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 89017875) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 3-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID89017875
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 3-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCC1(C(=O)OC)CCNC1
InChIInChI=1S/C9H15NO2/c1-3-4-9(8(11)12-2)5-6-10-7-9/h3,10H,1,4-7H2,2H3
InChIKeyFDGSZLCUNKELFX-UHFFFAOYSA-N
XLogP0.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
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-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-prop-2-enylpyrrolidine-3-carboxylate (CID 89017875) is methyl 3-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-prop-2-enylpyrrolidine-3-carboxylate is C=CCC1(C(=O)OC)CCNC1.
What is the InChIKey of methyl 3-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is FDGSZLCUNKELFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-9(8(11)12-2)5-6-10-7-9/h3,10H,1,4-7H2,2H3.
What are the key properties of methyl 3-prop-2-enylpyrrolidine-3-carboxylate?
methyl 3-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 89017875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).