3-(pyrrolidin-3-ylmethyl)but-3-enal

C9H15NO — CID 117268348

IUPAC3-(pyrrolidin-3-ylmethyl)but-3-enal
SMILESC=C(CC=O)CC1CCNC1
InChIInChI=1S/C9H15NO/c1-8(3-5-11)6-9-2-4-10-7-9/h5,9-10H,1-4,6-7H2
InChIKeyTXDOGPXPPHOZLU-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.13
Rot. Bonds4

About 3-(pyrrolidin-3-ylmethyl)but-3-enal

3-(pyrrolidin-3-ylmethyl)but-3-enal (PubChem CID 117268348) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethyl)but-3-enal.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethyl)but-3-enal
PubChem CID117268348
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-(pyrrolidin-3-ylmethyl)but-3-enal
SMILESC=C(CC=O)CC1CCNC1
InChIInChI=1S/C9H15NO/c1-8(3-5-11)6-9-2-4-10-7-9/h5,9-10H,1-4,6-7H2
InChIKeyTXDOGPXPPHOZLU-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

1-pyrrolidin-3-ylpent-4-en-2-one
CID 116583305
1-[(3S)-pyrrolidin-3-yl]pent-4-en-2-one
CID 146425669
2-pyrrolidin-3-ylacetic acid;hydrochloride
CID 42614151
1-pyrrolidin-3-ylhex-5-en-3-one
CID 116605872
(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
2-piperidin-4-ylacetaldehyde
CID 23401441
2-fluoro-3-pyrrolidin-3-ylpropanal
CID 105428766
(Z)-2-amino-3-pyrrolidin-3-ylprop-1-ene-1-thiol
CID 143018358
N-methyl-2-(piperidin-3-ylmethyl)prop-2-en-1-amine
CID 117266391
N-methyl-2-(piperidin-4-ylmethyl)prop-2-en-1-amine
CID 117266307
1-pyrrolidin-3-ylnon-8-en-2-one
CID 107010907
2-[prop-2-enyl-(2-pyrrolidin-3-ylacetyl)amino]acetic acid
CID 79262135

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-3-ylmethyl)but-3-enal?
The IUPAC name of 3-(pyrrolidin-3-ylmethyl)but-3-enal (CID 117268348) is 3-(pyrrolidin-3-ylmethyl)but-3-enal.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethyl)but-3-enal?
The canonical SMILES for 3-(pyrrolidin-3-ylmethyl)but-3-enal is C=C(CC=O)CC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethyl)but-3-enal?
The InChIKey is TXDOGPXPPHOZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(3-5-11)6-9-2-4-10-7-9/h5,9-10H,1-4,6-7H2.
What are the key properties of 3-(pyrrolidin-3-ylmethyl)but-3-enal?
3-(pyrrolidin-3-ylmethyl)but-3-enal has a molecular weight of 153.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-3-ylmethyl)but-3-enal is sourced from PubChem (CID 117268348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).