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

C28H26N2O3 — CID 15536682

IUPAC3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C28H26N2O3/c31-26-24(29-19-20-11-4-1-5-12-20)25(27(26)32)30-18-10-17-23(30)28(33,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,29,33H,10,17-19H2/t23-/m0/s1
InChIKeyYCJMISHXLTUZPF-QHCPKHFHSA-N
MW438.53 g/mol
LogP3.80
Rot. Bonds7

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

3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 15536682) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID15536682
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C28H26N2O3/c31-26-24(29-19-20-11-4-1-5-12-20)25(27(26)32)30-18-10-17-23(30)28(33,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,29,33H,10,17-19H2/t23-/m0/s1
InChIKeyYCJMISHXLTUZPF-QHCPKHFHSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-Benzylpyrrolidin-2-yl)diphenylmethanol
CID 204392
(S)-(1-Benzylpyrrolidin-2-yl)diphenylmethanol
CID 1260655
(R)-(1-Benzylpyrrolidin-2-yl)diphenylmethanol
CID 1260658
[(2R)-1-benzylpyrrolidin-1-ium-2-yl]-diphenylmethanol
CID 6978492
[(2S)-1-benzylpyrrolidin-1-ium-2-yl]-diphenylmethanol
CID 6978493
3,4-bis[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 11308302
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 11394440
3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15536683
3-[[3,5-bis[[[2-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylamino]-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 56949850
3-(butylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 101131485
3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 101131489
3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 101131490

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 15536682) is 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccc2)c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is YCJMISHXLTUZPF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N2O3/c31-26-24(29-19-20-11-4-1-5-12-20)25(27(26)32)30-18-10-17-23(30)28(33,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23,29,33H,10,17-19H2/t23-/m0/s1.
What are the key properties of 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 438.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15536682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).