3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione

C8H11NO3 — CID 86025532

IUPAC3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)C(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C8H11NO3/c1-3(2)5(9)4-6(10)8(12)7(4)11/h3,5,10H,9H2,1-2H3
InChIKeyFZAWELBTMOLOGN-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.36
Rot. Bonds2

About 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione

3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 86025532) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID86025532
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCC(C)C(N)c1c(O)c(=O)c1=O
InChIInChI=1S/C8H11NO3/c1-3(2)5(9)4-6(10)8(12)7(4)11/h3,5,10H,9H2,1-2H3
InChIKeyFZAWELBTMOLOGN-UHFFFAOYSA-N
XLogP-0.36
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-1-amino-2-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 130739530
3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 102244081
5-(1-amino-2-methylpropyl)benzene-1,2,3-triol
CID 55270365
2-butan-2-yl-3-hydroxycycloprop-2-en-1-one
CID 139899713
1-[(1R)-1-amino-2-methylpropyl]naphthalen-2-ol
CID 39345560
2-[(1S)-1-amino-2-methylpropyl]phenol
CID 14939349
3,4-di(propan-2-yl)cyclobut-3-ene-1,2-dione
CID 12555047
3-[amino(propan-2-yl)amino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 90063754
4,5-dihydroxycyclopent-4-ene-1,2,3-trione
CID 546874
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-[(1S)-1-amino-2-methylpropyl]phenol
CID 55278792
2-[(1S)-1-amino-2-methylpropyl]benzene-1,4-diol
CID 55253395

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione (CID 86025532) is 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione is CC(C)C(N)c1c(O)c(=O)c1=O.
What is the InChIKey of 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is FZAWELBTMOLOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3(2)5(9)4-6(10)8(12)7(4)11/h3,5,10H,9H2,1-2H3.
What are the key properties of 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione?
3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 169.18 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methylpropyl)-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86025532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).