(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one

C9H16N2O — CID 144995702

IUPAC(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one
SMILESNCC(=O)/C=C/CN1CCCC1
InChIInChI=1S/C9H16N2O/c10-8-9(12)4-3-7-11-5-1-2-6-11/h3-4H,1-2,5-8,10H2/b4-3+
InChIKeyARUKIIJULSFUSP-ONEGZZNKSA-N
MW168.24 g/mol
LogP0.17
Rot. Bonds4

About (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one

(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one (PubChem CID 144995702) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one
PubChem CID144995702
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one
SMILESNCC(=O)/C=C/CN1CCCC1
InChIInChI=1S/C9H16N2O/c10-8-9(12)4-3-7-11-5-1-2-6-11/h3-4H,1-2,5-8,10H2/b4-3+
InChIKeyARUKIIJULSFUSP-ONEGZZNKSA-N
XLogP0.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one?
The IUPAC name of (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one (CID 144995702) is (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one.
What is the SMILES notation for (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one?
The canonical SMILES for (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one is NCC(=O)/C=C/CN1CCCC1.
What is the InChIKey of (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one?
The InChIKey is ARUKIIJULSFUSP-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16N2O/c10-8-9(12)4-3-7-11-5-1-2-6-11/h3-4H,1-2,5-8,10H2/b4-3+.
What are the key properties of (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one?
(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one is sourced from PubChem (CID 144995702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).