3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione

C11H16N2O3 — CID 178147559

IUPAC3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(N2CCC(CN)CC2)c(=O)c1=O
InChIInChI=1S/C11H16N2O3/c1-16-11-8(9(14)10(11)15)13-4-2-7(6-12)3-5-13/h7H,2-6,12H2,1H3
InChIKeyUYHSWDZKWAGVCZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.53
Rot. Bonds3

About 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione

3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 178147559) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID178147559
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(N2CCC(CN)CC2)c(=O)c1=O
InChIInChI=1S/C11H16N2O3/c1-16-11-8(9(14)10(11)15)13-4-2-7(6-12)3-5-13/h7H,2-6,12H2,1H3
InChIKeyUYHSWDZKWAGVCZ-UHFFFAOYSA-N
XLogP-0.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(2-methoxy-3,4-dioxocyclobuten-1-yl)piperidin-3-yl]carbamic acid
CID 87600320
[1-(7-methoxyisoquinolin-1-yl)piperidin-4-yl]methanamine
CID 106536607
(1-fluoropiperidin-4-yl)methanamine
CID 88998861
[1-(2-methylpyrimidin-5-yl)piperidin-4-yl]methanamine
CID 83820134
ethane;(1-methylpiperidin-4-yl)methanamine
CID 91043349
[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 66320781
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
CID 134814335
[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800666
(1-ethylsulfonylpiperidin-4-yl)methanamine
CID 28706827
7-[3-(aminomethyl)pyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-6-methoxy-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 118446693
2-amino-4-[4-(aminomethyl)piperidin-1-yl]phthalazin-1-one
CID 118592171

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione (CID 178147559) is 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(N2CCC(CN)CC2)c(=O)c1=O.
What is the InChIKey of 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is UYHSWDZKWAGVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-16-11-8(9(14)10(11)15)13-4-2-7(6-12)3-5-13/h7H,2-6,12H2,1H3.
What are the key properties of 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione?
3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 224.26 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)piperidin-1-yl]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 178147559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).