3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

C13H19NO2 — CID 10727707

IUPAC3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCCCCc1c(N2CCCCC2)c(=O)c1=O
InChIInChI=1S/C13H19NO2/c1-2-3-7-10-11(13(16)12(10)15)14-8-5-4-6-9-14/h2-9H2,1H3
InChIKeyJBFVRPNUVROGON-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.62
Rot. Bonds4

About 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 10727707) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID10727707
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCCCCc1c(N2CCCCC2)c(=O)c1=O
InChIInChI=1S/C13H19NO2/c1-2-3-7-10-11(13(16)12(10)15)14-8-5-4-6-9-14/h2-9H2,1H3
InChIKeyJBFVRPNUVROGON-UHFFFAOYSA-N
XLogP1.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Acetyl-3-(1-piperidinyl)-2-cyclopenten-1-one
CID 788502
3-Tert-butyl-4-(1-piperidinyl)-3-cyclobutene-1,2-dione
CID 1803468
1-[2-(Piperidin-1-yl)cyclohept-1-en-1-yl]ethanone
CID 168475003
1-[2-(Diethylamino)-4-oxocyclobuten-1-yl]butane-1,3-dione
CID 12656680
3-Methyl-2-piperidin-1-ylcyclopent-2-en-1-one
CID 18185994
3-Methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 23564124
3-Butyl-4-piperazin-1-ylcyclobut-3-ene-1,2-dione
CID 57590499
3-Cyclobutyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981957
3-Cyclopentyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982052
(8S)-7,8-dimethyl-3-piperidin-1-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 59212249
(7S)-3,7,8-trimethyl-4-piperidin-1-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
CID 59212265
3-Cyclopropyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
CID 59832973

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (CID 10727707) is 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is CCCCc1c(N2CCCCC2)c(=O)c1=O.
What is the InChIKey of 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is JBFVRPNUVROGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-7-10-11(13(16)12(10)15)14-8-5-4-6-9-14/h2-9H2,1H3.
What are the key properties of 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 221.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10727707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).