4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one

C14H17NO3 — CID 142180738

IUPAC4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one
SMILESCC[C@@H](NC1=C(OC)C(=O)C1O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-10(9-7-5-4-6-8-9)15-11-12(16)13(17)14(11)18-2/h4-8,10,12,15-16H,3H2,1-2H3/t10-,12?/m1/s1
InChIKeyIOPSZLLTTNQCEX-RWANSRKNSA-N
MW247.29 g/mol
LogP1.53
Rot. Bonds5

About 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one

4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one (PubChem CID 142180738) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one
PubChem CID142180738
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one
SMILESCC[C@@H](NC1=C(OC)C(=O)C1O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-10(9-7-5-4-6-8-9)15-11-12(16)13(17)14(11)18-2/h4-8,10,12,15-16H,3H2,1-2H3/t10-,12?/m1/s1
InChIKeyIOPSZLLTTNQCEX-RWANSRKNSA-N
XLogP1.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525793
2-Butyl-3-[(4-fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10730259
3-[(3-Fluorophenyl)methylamino]-4-hydroxycyclobut-2-en-1-one
CID 10845982
3-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 21598009
3-ethoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58735922
3-methoxy-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736136
3-Ethoxy-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 72406095
3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563279
3-(Benzylamino)-4-hydroxy-2-(methylamino)cyclobut-2-en-1-one
CID 134333880
3-ethoxy-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 143748187
Methyl 4-(benzylamino)-5-hydroxy-2-oxopent-3-enoate
CID 162680859

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one (CID 142180738) is 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one is CC[C@@H](NC1=C(OC)C(=O)C1O)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one?
The InChIKey is IOPSZLLTTNQCEX-RWANSRKNSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-10(9-7-5-4-6-8-9)15-11-12(16)13(17)14(11)18-2/h4-8,10,12,15-16H,3H2,1-2H3/t10-,12?/m1/s1.
What are the key properties of 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one?
4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one is sourced from PubChem (CID 142180738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).