3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione

C16H19NO4 — CID 14872885

IUPAC3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N(C)[C@@H](C)[C@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C16H19NO4/c1-4-21-16-12(14(19)15(16)20)17(3)10(2)13(18)11-8-6-5-7-9-11/h5-10,13,18H,4H2,1-3H3/t10-,13-/m0/s1
InChIKeyFTGYWFHHRRPXAF-GWCFXTLKSA-N
MW289.33 g/mol
LogP1.24
Rot. Bonds6

About 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione

3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 14872885) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID14872885
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N(C)[C@@H](C)[C@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C16H19NO4/c1-4-21-16-12(14(19)15(16)20)17(3)10(2)13(18)11-8-6-5-7-9-11/h5-10,13,18H,4H2,1-3H3/t10-,13-/m0/s1
InChIKeyFTGYWFHHRRPXAF-GWCFXTLKSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
2-[diethoxyphosphoryl(methyl)amino]-1-phenylpropan-1-ol
CID 66624386
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
3-ethoxy-4-[[(1S)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 87563279
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
4-(2-ethoxyethoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylbenzamide
CID 54856940
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-phenylacetamide
CID 54856748
5-bromo-2-ethoxy-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylbenzamide
CID 54856706
(1S,2R)-2-(dipropylamino)-1-phenylpropan-1-ol
CID 11118019

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione (CID 14872885) is 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione is CCOc1c(N(C)[C@@H](C)[C@H](O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is FTGYWFHHRRPXAF-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-21-16-12(14(19)15(16)20)17(3)10(2)13(18)11-8-6-5-7-9-11/h5-10,13,18H,4H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 289.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14872885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).