3-(1-ethylpyrrolidin-2-yl)but-3-enal

C10H17NO — CID 117268517

IUPAC3-(1-ethylpyrrolidin-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCN1CC
InChIInChI=1S/C10H17NO/c1-3-11-7-4-5-10(11)9(2)6-8-12/h8,10H,2-7H2,1H3
InChIKeyRZVGXQDEHYLDCR-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.62
Rot. Bonds4

About 3-(1-ethylpyrrolidin-2-yl)but-3-enal

3-(1-ethylpyrrolidin-2-yl)but-3-enal (PubChem CID 117268517) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(1-ethylpyrrolidin-2-yl)but-3-enal.

Molecular Properties

Compound Name3-(1-ethylpyrrolidin-2-yl)but-3-enal
PubChem CID117268517
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(1-ethylpyrrolidin-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCN1CC
InChIInChI=1S/C10H17NO/c1-3-11-7-4-5-10(11)9(2)6-8-12/h8,10H,2-7H2,1H3
InChIKeyRZVGXQDEHYLDCR-UHFFFAOYSA-N
XLogP1.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.62
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

3-(1-ethylpiperidin-2-yl)but-3-enal
CID 117268573
3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal
CID 117268629
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
1-(1-ethylpyrrolidin-2-yl)ethenesulfonyl chloride
CID 117266540
CID 66737893
CID 66737893
acetic acid;(2S)-1-ethylpyrrolidine-2-carboxamide
CID 67308625
(2S)-1-ethylpyrrolidine-2-carbaldehyde;hydrochloride
CID 142656328
(2S)-N-cyclopropyl-1-ethylpyrrolidine-2-carboxamide
CID 89087707
(2S)-N,1-diethylpyrrolidine-2-carboxamide;hydrochloride
CID 66936572
3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal
CID 117268741
carbanide;1-[(2S)-1-ethylpyrrolidin-2-yl]propan-1-one;tungsten;yttrium
CID 59903933
(2S)-1-[(2S)-1-ethylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 174164435

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrrolidin-2-yl)but-3-enal?
The IUPAC name of 3-(1-ethylpyrrolidin-2-yl)but-3-enal (CID 117268517) is 3-(1-ethylpyrrolidin-2-yl)but-3-enal.
What is the SMILES notation for 3-(1-ethylpyrrolidin-2-yl)but-3-enal?
The canonical SMILES for 3-(1-ethylpyrrolidin-2-yl)but-3-enal is C=C(CC=O)C1CCCN1CC.
What is the InChIKey of 3-(1-ethylpyrrolidin-2-yl)but-3-enal?
The InChIKey is RZVGXQDEHYLDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-11-7-4-5-10(11)9(2)6-8-12/h8,10H,2-7H2,1H3.
What are the key properties of 3-(1-ethylpyrrolidin-2-yl)but-3-enal?
3-(1-ethylpyrrolidin-2-yl)but-3-enal has a molecular weight of 167.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrolidin-2-yl)but-3-enal is sourced from PubChem (CID 117268517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).