methyl 3-pyrrolidin-3-ylbut-3-enoate

C9H15NO2 — CID 117268249

IUPACmethyl 3-pyrrolidin-3-ylbut-3-enoate
SMILESC=C(CC(=O)OC)C1CCNC1
InChIInChI=1S/C9H15NO2/c1-7(5-9(11)12-2)8-3-4-10-6-8/h8,10H,1,3-6H2,2H3
InChIKeyRSBDQVYAEPEERT-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.72
Rot. Bonds3

About methyl 3-pyrrolidin-3-ylbut-3-enoate

methyl 3-pyrrolidin-3-ylbut-3-enoate (PubChem CID 117268249) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 3-pyrrolidin-3-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl 3-pyrrolidin-3-ylbut-3-enoate
PubChem CID117268249
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 3-pyrrolidin-3-ylbut-3-enoate
SMILESC=C(CC(=O)OC)C1CCNC1
InChIInChI=1S/C9H15NO2/c1-7(5-9(11)12-2)8-3-4-10-6-8/h8,10H,1,3-6H2,2H3
InChIKeyRSBDQVYAEPEERT-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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Related Compounds

Methyl 3-(pyrrolidin-3-yl)propanoate
CID 55264397
2-(4-Prop-1-en-2-ylpyrrolidin-3-yl)acetic acid
CID 86003229
tert-butyl 3-[(3R)-pyrrolidin-3-yl]but-3-enoate
CID 89146565
Tert-butyl 3-methyl-2-pyrrolidin-3-ylbut-3-enoate
CID 140992401
methyl 2-[(3S,4S)-2-oxo-4-prop-1-en-2-ylpyrrolidin-3-yl]acetate
CID 42639715
Methyl 2-methyl-3-pyrrolidin-3-ylpropanoate
CID 84080410
methyl 3-[(3R)-pyrrolidin-3-yl]propanoate
CID 96337095
methyl 3-[(3S)-pyrrolidin-3-yl]propanoate
CID 96337096
Methyl 2-(pyrrolidin-3-ylmethyl)prop-2-enoate
CID 117266874
3-Pyrrolidin-3-ylbut-3-enoic acid
CID 117268247
Methyl 3-(1-methylpyrrolidin-3-yl)but-3-enoate
CID 117268250
Methyl 3-(1-ethylpyrrolidin-3-yl)but-3-enoate
CID 117268253

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyrrolidin-3-ylbut-3-enoate?
The IUPAC name of methyl 3-pyrrolidin-3-ylbut-3-enoate (CID 117268249) is methyl 3-pyrrolidin-3-ylbut-3-enoate.
What is the SMILES notation for methyl 3-pyrrolidin-3-ylbut-3-enoate?
The canonical SMILES for methyl 3-pyrrolidin-3-ylbut-3-enoate is C=C(CC(=O)OC)C1CCNC1.
What is the InChIKey of methyl 3-pyrrolidin-3-ylbut-3-enoate?
The InChIKey is RSBDQVYAEPEERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(5-9(11)12-2)8-3-4-10-6-8/h8,10H,1,3-6H2,2H3.
What are the key properties of methyl 3-pyrrolidin-3-ylbut-3-enoate?
methyl 3-pyrrolidin-3-ylbut-3-enoate 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-pyrrolidin-3-ylbut-3-enoate is sourced from PubChem (CID 117268249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).