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

C13H13NO3 — CID 57475519

IUPAC3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1cccc([C@@H](C)Nc2cc(=O)c2=O)c1
InChIInChI=1S/C13H13NO3/c1-8(14-11-7-12(15)13(11)16)9-4-3-5-10(6-9)17-2/h3-8,14H,1-2H3/t8-/m1/s1
InChIKeyVYMFRDKSMNHMKT-MRVPVSSYSA-N
MW231.25 g/mol
LogP1.46
Rot. Bonds4

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

3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 57475519) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID57475519
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1cccc([C@@H](C)Nc2cc(=O)c2=O)c1
InChIInChI=1S/C13H13NO3/c1-8(14-11-7-12(15)13(11)16)9-4-3-5-10(6-9)17-2/h3-8,14H,1-2H3/t8-/m1/s1
InChIKeyVYMFRDKSMNHMKT-MRVPVSSYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 154184551
2,4-dibromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43683196
2-fluoro-N-[1-(3-methoxyphenyl)ethyl]-5-methylaniline
CID 43122780
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
2,4,6-tribromo-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43126327
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
1-N-[1-(3-methoxyphenyl)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43616993
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 57475519) is 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is COc1cccc([C@@H](C)Nc2cc(=O)c2=O)c1.
What is the InChIKey of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is VYMFRDKSMNHMKT-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(14-11-7-12(15)13(11)16)9-4-3-5-10(6-9)17-2/h3-8,14H,1-2H3/t8-/m1/s1.
What are the key properties of 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 231.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 57475519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).