1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione

C12H16N2O2 — CID 60951109

IUPAC1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C12H16N2O2/c1-9(15)8-12(16)14-7-3-5-11(14)10-4-2-6-13-10/h2,4,6,11,13H,3,5,7-8H2,1H3
InChIKeyUXZVFKCHELWGQX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.66
Rot. Bonds3

About 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione

1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione (PubChem CID 60951109) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
PubChem CID60951109
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C12H16N2O2/c1-9(15)8-12(16)14-7-3-5-11(14)10-4-2-6-13-10/h2,4,6,11,13H,3,5,7-8H2,1H3
InChIKeyUXZVFKCHELWGQX-UHFFFAOYSA-N
XLogP1.66
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 79203455
5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 107909521
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
2-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]sulfanylacetic acid
CID 104569593
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
2-methyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47323235
2-(2-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 61108059
2-cyclopent-2-en-1-yl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 47028445
N-benzyl-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 47256655
2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 94182209
N-[2-oxo-2-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]adamantane-1-carboxamide
CID 97010582
5-cyclopropyl-5-methyl-3-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 56797913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione (CID 60951109) is 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCCC1c1ccc[nH]1.
What is the InChIKey of 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione?
The InChIKey is UXZVFKCHELWGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(15)8-12(16)14-7-3-5-11(14)10-4-2-6-13-10/h2,4,6,11,13H,3,5,7-8H2,1H3.
What are the key properties of 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione?
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 60951109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).