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

C21H19NO3S — CID 11394440

IUPAC3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
SMILESO=c1c(S)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C21H19NO3S/c23-18-17(20(26)19(18)24)22-13-7-12-16(22)21(25,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,25-26H,7,12-13H2/t16-/m0/s1
InChIKeyOGIUJZXMECLWPM-INIZCTEOSA-N
MW365.45 g/mol
LogP2.48
Rot. Bonds4

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

3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione (PubChem CID 11394440) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
PubChem CID11394440
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
SMILESO=c1c(S)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C21H19NO3S/c23-18-17(20(26)19(18)24)22-13-7-12-16(22)21(25,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,25-26H,7,12-13H2/t16-/m0/s1
InChIKeyOGIUJZXMECLWPM-INIZCTEOSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536681
1-{2-[Hydroxy(diphenyl)methyl]pyrrolidin-1-yl}-2-methylpropan-2-ol
CID 139060777
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536680
1-[2-[Hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol
CID 91158319
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(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 5231852
3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536682
1-(2-Hydroxy-2,2-diphenylethyl)-2,6-dimethylpyridin-4(1H)-one
CID 71386447
3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 101131485
3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 102304810
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-(2-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 102304811
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 102304812

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione (CID 11394440) is 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione is O=c1c(S)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-sulfanylcyclobut-3-ene-1,2-dione?
The InChIKey is OGIUJZXMECLWPM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19NO3S/c23-18-17(20(26)19(18)24)22-13-7-12-16(22)21(25,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,25-26H,7,12-13H2/t16-/m0/s1.
What are the key properties of 3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione?
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione has a molecular weight of 365.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 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-sulfanylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11394440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).