3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

C23H23NO4 — CID 15536680

IUPAC3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C23H23NO4/c1-2-28-22-19(20(25)21(22)26)24-15-9-14-18(24)23(27,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,27H,2,9,14-15H2,1H3/t18-/m0/s1
InChIKeyZBORSFJREWQZMA-SFHVURJKSA-N
MW377.44 g/mol
LogP2.59
Rot. Bonds6

About 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 15536680) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID15536680
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCOc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C23H23NO4/c1-2-28-22-19(20(25)21(22)26)24-15-9-14-18(24)23(27,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,27H,2,9,14-15H2,1H3/t18-/m0/s1
InChIKeyZBORSFJREWQZMA-SFHVURJKSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.59
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

3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536681
3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525793
3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872885
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872898
3-Butoxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 5231850
3-Butoxy-4-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 5231852
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 11394440
3-butoxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525794
3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525796
3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15536683
3-hexoxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 101090605

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 15536680) is 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is CCOc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is ZBORSFJREWQZMA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-28-22-19(20(25)21(22)26)24-15-9-14-18(24)23(27,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,27H,2,9,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 377.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15536680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).