3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C15H17NO3 — CID 87563279

IUPAC3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@@H](CC)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C15H17NO3/c1-3-11(10-8-6-5-7-9-10)16-12-13(17)14(18)15(12)19-4-2/h5-9,11,16H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyGVTJNCKVNGYCEP-NSHDSACASA-N
MW259.31 g/mol
LogP2.24
Rot. Bonds6

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

3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87563279) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID87563279
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@@H](CC)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C15H17NO3/c1-3-11(10-8-6-5-7-9-10)16-12-13(17)14(18)15(12)19-4-2/h5-9,11,16H,3-4H2,1-2H3/t11-/m0/s1
InChIKeyGVTJNCKVNGYCEP-NSHDSACASA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.24
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-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 87563279) is 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CCOc1c(N[C@@H](CC)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is GVTJNCKVNGYCEP-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-11(10-8-6-5-7-9-10)16-12-13(17)14(18)15(12)19-4-2/h5-9,11,16H,3-4H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 259.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87563279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).