3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione

C17H15NO3 — CID 127047151

IUPAC3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1c(N[C@@H](C)c2cccc3ccccc23)c(=O)c1=O
InChIInChI=1S/C17H15NO3/c1-10(18-14-15(19)16(20)17(14)21-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,18H,1-2H3/t10-/m0/s1
InChIKeyBUFXLRDBBKZFIW-JTQLQIEISA-N
MW281.31 g/mol
LogP2.62
Rot. Bonds4

About 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione

3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 127047151) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID127047151
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1c(N[C@@H](C)c2cccc3ccccc23)c(=O)c1=O
InChIInChI=1S/C17H15NO3/c1-10(18-14-15(19)16(20)17(14)21-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,18H,1-2H3/t10-/m0/s1
InChIKeyBUFXLRDBBKZFIW-JTQLQIEISA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.62
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-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione (CID 127047151) is 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione is COc1c(N[C@@H](C)c2cccc3ccccc23)c(=O)c1=O.
What is the InChIKey of 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is BUFXLRDBBKZFIW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15NO3/c1-10(18-14-15(19)16(20)17(14)21-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,18H,1-2H3/t10-/m0/s1.
What are the key properties of 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?
3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 281.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 127047151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).