(2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one

C14H25N3O — CID 89291324

IUPAC(2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one
SMILESC=C[C@@H](NC)C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C14H25N3O/c1-3-13(15-2)14(18)17-10-6-12(7-11-17)16-8-4-5-9-16/h3,12-13,15H,1,4-11H2,2H3/t13-/m1/s1
InChIKeyJLHRLDRWXAEBDW-CYBMUJFWSA-N
MW251.37 g/mol
LogP0.85
Rot. Bonds4

About (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one

(2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one (PubChem CID 89291324) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name(2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one
PubChem CID89291324
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one
SMILESC=C[C@@H](NC)C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C14H25N3O/c1-3-13(15-2)14(18)17-10-6-12(7-11-17)16-8-4-5-9-16/h3,12-13,15H,1,4-11H2,2H3/t13-/m1/s1
InChIKeyJLHRLDRWXAEBDW-CYBMUJFWSA-N
XLogP0.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one?
The IUPAC name of (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one (CID 89291324) is (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one.
What is the SMILES notation for (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one?
The canonical SMILES for (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one is C=C[C@@H](NC)C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one?
The InChIKey is JLHRLDRWXAEBDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H25N3O/c1-3-13(15-2)14(18)17-10-6-12(7-11-17)16-8-4-5-9-16/h3,12-13,15H,1,4-11H2,2H3/t13-/m1/s1.
What are the key properties of (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one?
(2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)but-3-en-1-one is sourced from PubChem (CID 89291324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).