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

C26H28N2O3 — CID 102304812

IUPAC3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESO=c1c(N2CCCCC2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C26H28N2O3/c29-24-22(27-16-8-3-9-17-27)23(25(24)30)28-18-10-15-21(28)26(31,19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-2,4-7,11-14,21,31H,3,8-10,15-18H2/t21-/m0/s1
InChIKeyQVCQJILRVAZRJA-NRFANRHFSA-N
MW416.52 g/mol
LogP3.18
Rot. Bonds5

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

3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 102304812) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID102304812
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESO=c1c(N2CCCCC2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C26H28N2O3/c29-24-22(27-16-8-3-9-17-27)23(25(24)30)28-18-10-15-21(28)26(31,19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-2,4-7,11-14,21,31H,3,8-10,15-18H2/t21-/m0/s1
InChIKeyQVCQJILRVAZRJA-NRFANRHFSA-N
XLogP3.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.18
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

diphenyl-(1-pyridin-4-ylpyrrolidin-2-yl)methanol
CID 165347320
(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-sulfonic acid
CID 71426341
[(2S)-1-dimethoxyphosphorylpyrrolidin-2-yl]-diphenylmethanol
CID 10642322
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185
1-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166414441
(2S)-2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylacetonitrile
CID 71613979
3-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3-oxopropanamide
CID 126842090
3-benzoyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 11832441
[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone iodide
CID 11273081
[(2R)-1-benzylazetidin-2-yl]-diphenylmethanol
CID 12035662
[(2S)-1-methylaziridin-2-yl]-diphenylmethanol
CID 101268186
1-phenyl-2-(trifluoromethyl)pyrrolidine
CID 46193758

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (CID 102304812) is 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is O=c1c(N2CCCCC2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is QVCQJILRVAZRJA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-24-22(27-16-8-3-9-17-27)23(25(24)30)28-18-10-15-21(28)26(31,19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-2,4-7,11-14,21,31H,3,8-10,15-18H2/t21-/m0/s1.
What are the key properties of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 416.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).