3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C14H15NO3 — CID 143748187

IUPAC3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@H](C)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-3-18-14-11(12(16)13(14)17)15-9(2)10-7-5-4-6-8-10/h4-9,15H,3H2,1-2H3/t9-/m1/s1
InChIKeyAMCQUZMEYNTLIB-SECBINFHSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds5

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

3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 143748187) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID143748187
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N[C@H](C)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H15NO3/c1-3-18-14-11(12(16)13(14)17)15-9(2)10-7-5-4-6-8-10/h4-9,15H,3H2,1-2H3/t9-/m1/s1
InChIKeyAMCQUZMEYNTLIB-SECBINFHSA-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'}

Analyze 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(Benzylamino)-4-hydroxycyclobut-3-ene-1,2-dione
CID 11321644
3-[[[3,5-Bis(trifluoromethyl)phenyl]methyl]amino]-4-methoxy-3-cyclobutene-1,2-dione
CID 102337149
3-Ethoxy-4-[(4-ethylphenyl)amino]cyclobut-3-ene-1,2-dione
CID 20950383
3-Cyclobutene-1,2-dione, 3-methoxy-4-[(phenylmethyl)amino]-
CID 11206716
3-{[(4-Fluorophenyl)methyl]amino}-4-hydroxycyclobut-3-ene-1,2-dione
CID 20950464
3-[(1-Hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 90665606
3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 127047151
3-(Benzylamino)-4-ethoxycyclobut-3-ene-1,2-dione
CID 2781307
3-Ethoxy-4-{[(4-methylphenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950388
3-[Benzyl(hydroxy)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 11680250
3-(Cyclopenta-1,3-dien-1-ylmethylamino)-4-methoxycyclobut-3-ene-1,2-dione
CID 135044024
3-Ethoxy-4-{[(4-fluorophenyl)methyl]amino}cyclobut-3-ene-1,2-dione
CID 20950417

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 143748187) is 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is CCOc1c(N[C@H](C)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is AMCQUZMEYNTLIB-SECBINFHSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14-11(12(16)13(14)17)15-9(2)10-7-5-4-6-8-10/h4-9,15H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of 3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[[(1R)-1-phenylethyl]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-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143748187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).