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

C12H11NO2 — CID 154184551

IUPAC3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1cc(=O)c1=O)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-8(9-5-3-2-4-6-9)13-10-7-11(14)12(10)15/h2-8,13H,1H3/t8-/m1/s1
InChIKeyLOAGFRXBGALEQR-MRVPVSSYSA-N
MW201.23 g/mol
LogP1.46
Rot. Bonds3

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

3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 154184551) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID154184551
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1cc(=O)c1=O)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-8(9-5-3-2-4-6-9)13-10-7-11(14)12(10)15/h2-8,13H,1H3/t8-/m1/s1
InChIKeyLOAGFRXBGALEQR-MRVPVSSYSA-N
XLogP1.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 57475519
2-methyl-5-methylsulfonyl-N-(1-phenylethyl)aniline
CID 43685169
2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882995
2-phenyl-N-(1-phenylethyl)aniline
CID 43078706
2-tert-butyl-N-(1-phenylethyl)aniline
CID 43226869
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393
2,4-dichloro-N-(1-phenylethyl)aniline
CID 43082155
2,5-difluoro-N-(1-phenylethyl)aniline
CID 43178058
2-amino-3-(1-phenylethylamino)benzamide
CID 113332401
3-amino-4-(1-phenylethylamino)benzaldehyde
CID 166842127
2-fluoro-4-methyl-N-(1-phenylethyl)aniline
CID 43088352
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 154184551) is 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1cc(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is LOAGFRXBGALEQR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(9-5-3-2-4-6-9)13-10-7-11(14)12(10)15/h2-8,13H,1H3/t8-/m1/s1.
What are the key properties of 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 201.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 154184551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).