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

C25H28N2O3 — CID 101131485

IUPAC3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C25H28N2O3/c1-2-3-16-26-21-22(24(29)23(21)28)27-17-10-15-20(27)25(30,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,26,30H,2-3,10,15-17H2,1H3/t20-/m0/s1
InChIKeyLRHCSJILAWQAIQ-FQEVSTJZSA-N
MW404.51 g/mol
LogP3.40
Rot. Bonds8

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

3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 101131485) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID101131485
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C25H28N2O3/c1-2-3-16-26-21-22(24(29)23(21)28)27-17-10-15-20(27)25(30,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,26,30H,2-3,10,15-17H2,1H3/t20-/m0/s1
InChIKeyLRHCSJILAWQAIQ-FQEVSTJZSA-N
XLogP3.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diphenylprolinol
CID 204386
2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-
CID 2724899
2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (R)-
CID 7045371
3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536681
[(2R)-1-methylpyrrolidin-1-ium-2-yl]-diphenylmethanol
CID 6950265
diphenyl-[(2S)-pyrrolidin-1-ium-2-yl]methanol
CID 7045372
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536680
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 14872894
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
diphenyl-[(2R)-pyrrolidin-1-ium-2-yl]methanol
CID 7045370
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
1,2-Diphenyl-1-pyrrolidin-2-ylethanol
CID 18692674

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 101131485) is 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is CCCCNc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is LRHCSJILAWQAIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-2-3-16-26-21-22(24(29)23(21)28)27-17-10-15-20(27)25(30,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,26,30H,2-3,10,15-17H2,1H3/t20-/m0/s1.
What are the key properties of 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 404.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101131485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).