3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C14H15NO3 — CID 58736136

IUPAC3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-3-10(9-7-5-4-6-8-9)15-11-12(16)13(17)14(11)18-2/h4-8,10,15H,3H2,1-2H3/t10-/m1/s1
InChIKeyCOCJPCVQAKEKDZ-SNVBAGLBSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds5

About 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 58736136) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID58736136
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(OC)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-3-10(9-7-5-4-6-8-9)15-11-12(16)13(17)14(11)18-2/h4-8,10,15H,3H2,1-2H3/t10-/m1/s1
InChIKeyCOCJPCVQAKEKDZ-SNVBAGLBSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 58736136) is 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(OC)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is COCJPCVQAKEKDZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-10(9-7-5-4-6-8-9)15-11-12(16)13(17)14(11)18-2/h4-8,10,15H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 245.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58736136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).