3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione

C14H15NO4 — CID 90665606

IUPAC3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NC(CO)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H15NO4/c1-19-14-11(12(17)13(14)18)15-10(8-16)7-9-5-3-2-4-6-9/h2-6,10,15-16H,7-8H2,1H3
InChIKeyYVTZDFMRUQSZEJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.31
Rot. Bonds6

About 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione

3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 90665606) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID90665606
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NC(CO)Cc2ccccc2)c(=O)c1=O
InChIInChI=1S/C14H15NO4/c1-19-14-11(12(17)13(14)18)15-10(8-16)7-9-5-3-2-4-6-9/h2-6,10,15-16H,7-8H2,1H3
InChIKeyYVTZDFMRUQSZEJ-UHFFFAOYSA-N
XLogP0.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxy-3-phenylpropan-2-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975643
3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 51052780
2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methylbenzoic acid
CID 107112184
methyl 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanoate
CID 63261414
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxyacetamide
CID 101173549
2-[(6-methoxy-2-methylpyrimidin-4-yl)amino]-3-phenylpropan-1-ol
CID 66325490
2-[2-(aminomethyl)-6-methylanilino]-3-phenylpropan-1-ol
CID 107105706
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
3-phenyl-2-(pyridin-4-ylamino)propan-1-ol
CID 55169769
[(2R)-3-hydroxy-2-(sulfamoylamino)propyl]benzene
CID 104923639
2-(4-bromoanilino)-3-phenylpropan-1-ol
CID 61049860

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione (CID 90665606) is 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NC(CO)Cc2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is YVTZDFMRUQSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-14-11(12(17)13(14)18)15-10(8-16)7-9-5-3-2-4-6-9/h2-6,10,15-16H,7-8H2,1H3.
What are the key properties of 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 261.28 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90665606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).