3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal

C11H19NO — CID 117268240

IUPAC3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCN(C(C)C)C1
InChIInChI=1S/C11H19NO/c1-9(2)12-6-4-11(8-12)10(3)5-7-13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyHGVBJAHJJTXSSG-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.86
Rot. Bonds4

About 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal

3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal (PubChem CID 117268240) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal.

Molecular Properties

Compound Name3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal
PubChem CID117268240
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCN(C(C)C)C1
InChIInChI=1S/C11H19NO/c1-9(2)12-6-4-11(8-12)10(3)5-7-13/h7,9,11H,3-6,8H2,1-2H3
InChIKeyHGVBJAHJJTXSSG-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(1R)-2-ethyl-3-methylidenecyclopropyl]pyrrolidine-2-carbaldehyde
CID 89264959
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde
CID 166895200
2-(1-Methylpyrrolidin-3-yl)prop-2-enal
CID 117266744
2-(1-Ethylpyrrolidin-3-yl)prop-2-enal
CID 117266745
2-(1-Propan-2-ylpyrrolidin-3-yl)prop-2-enal
CID 117266746
2-[(1-Methylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266758
2-[(1-Ethylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266759
2-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266760
2-[(1-Propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
CID 117266767
2-(1-Propan-2-ylpyrrolidin-2-yl)prop-2-enal
CID 117266781
3-(1-Methylpyrrolidin-3-yl)but-3-enal
CID 117268238

Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal?
The IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal (CID 117268240) is 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal.
What is the SMILES notation for 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal?
The canonical SMILES for 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal is C=C(CC=O)C1CCN(C(C)C)C1.
What is the InChIKey of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal?
The InChIKey is HGVBJAHJJTXSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(2)12-6-4-11(8-12)10(3)5-7-13/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal?
3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal has a molecular weight of 181.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpyrrolidin-3-yl)but-3-enal is sourced from PubChem (CID 117268240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).