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

C21H20N2O3 — CID 102304810

IUPAC3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C21H20N2O3/c22-17-18(20(25)19(17)24)23-13-7-12-16(23)21(26,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,26H,7,12-13,22H2/t16-/m0/s1
InChIKeyBBHGFQPMWOHMLC-INIZCTEOSA-N
MW348.40 g/mol
LogP1.77
Rot. Bonds4

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

3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 102304810) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID102304810
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C21H20N2O3/c22-17-18(20(25)19(17)24)23-13-7-12-16(23)21(26,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,26H,7,12-13,22H2/t16-/m0/s1
InChIKeyBBHGFQPMWOHMLC-INIZCTEOSA-N
XLogP1.77
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
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-[(1-Amino-3-cyclohexylpropan-2-yl)amino]-4-[3-(1-hydroxy-1-phenylheptyl)piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11627616
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 57544945
2-[Hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide
CID 69378874
(Z)-3-[[(E)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobut-2-enyl]amino]prop-2-enamide
CID 70930436
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87304104
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[3-(1-hydroxy-1-phenylheptyl)piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87544483
(E)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]but-3-enal
CID 89976875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 102304810) is 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is Nc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is BBHGFQPMWOHMLC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N2O3/c22-17-18(20(25)19(17)24)23-13-7-12-16(23)21(26,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,26H,7,12-13,22H2/t16-/m0/s1.
What are the key properties of 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 348.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102304810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).