3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one

C14H24N2O — CID 91279741

IUPAC3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one
SMILESC=C(C)CC(=O)N1CCCC1CN1CCCC1
InChIInChI=1S/C14H24N2O/c1-12(2)10-14(17)16-9-5-6-13(16)11-15-7-3-4-8-15/h13H,1,3-11H2,2H3
InChIKeyVENADRZTDFWSAQ-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.04
Rot. Bonds4

About 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one

3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one (PubChem CID 91279741) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one
PubChem CID91279741
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one
SMILESC=C(C)CC(=O)N1CCCC1CN1CCCC1
InChIInChI=1S/C14H24N2O/c1-12(2)10-14(17)16-9-5-6-13(16)11-15-7-3-4-8-15/h13H,1,3-11H2,2H3
InChIKeyVENADRZTDFWSAQ-UHFFFAOYSA-N
XLogP2.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one?
The IUPAC name of 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one (CID 91279741) is 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one?
The canonical SMILES for 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one is C=C(C)CC(=O)N1CCCC1CN1CCCC1.
What is the InChIKey of 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one?
The InChIKey is VENADRZTDFWSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-12(2)10-14(17)16-9-5-6-13(16)11-15-7-3-4-8-15/h13H,1,3-11H2,2H3.
What are the key properties of 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one?
3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one has a molecular weight of 236.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 91279741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).