1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one

C12H21NO2 — CID 75431669

IUPAC1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC1CC(C)O
InChIInChI=1S/C12H21NO2/c1-3-4-7-12(15)13-8-5-6-11(13)9-10(2)14/h3,10-11,14H,1,4-9H2,2H3
InChIKeyIAKJEZNZMDOGFU-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.71
Rot. Bonds5

About 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one

1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 75431669) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID75431669
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC1CC(C)O
InChIInChI=1S/C12H21NO2/c1-3-4-7-12(15)13-8-5-6-11(13)9-10(2)14/h3,10-11,14H,1,4-9H2,2H3
InChIKeyIAKJEZNZMDOGFU-UHFFFAOYSA-N
XLogP1.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
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 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 75431669) is 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCCC1CC(C)O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is IAKJEZNZMDOGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-4-7-12(15)13-8-5-6-11(13)9-10(2)14/h3,10-11,14H,1,4-9H2,2H3.
What are the key properties of 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one?
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 75431669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).