3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione

C19H24N2O4 — CID 14872898

IUPAC3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)c1c(N2CCC[C@H]2CO)c(=O)c1=O
InChIInChI=1S/C19H24N2O4/c1-12(17(23)13-7-4-3-5-8-13)20(2)15-16(19(25)18(15)24)21-10-6-9-14(21)11-22/h3-5,7-8,12,14,17,22-23H,6,9-11H2,1-2H3/t12-,14-,17-/m0/s1
InChIKeyKQRXJWUBKMXKGL-JDFRZJQESA-N
MW344.41 g/mol
LogP0.80
Rot. Bonds6

About 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione

3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 14872898) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
PubChem CID14872898
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)c1c(N2CCC[C@H]2CO)c(=O)c1=O
InChIInChI=1S/C19H24N2O4/c1-12(17(23)13-7-4-3-5-8-13)20(2)15-16(19(25)18(15)24)21-10-6-9-14(21)11-22/h3-5,7-8,12,14,17,22-23H,6,9-11H2,1-2H3/t12-,14-,17-/m0/s1
InChIKeyKQRXJWUBKMXKGL-JDFRZJQESA-N
XLogP0.80
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-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
(1S)-2-[2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-1-phenylethanol
CID 122144167
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536680
(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethanol
CID 10680510
3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872885
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 14872894
(2S)-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 57307029
2-[3-Hydroxy-2-[hydroxy(phenyl)methyl]-4-oxo-1-pyridinyl]butanoic acid
CID 67708854
2-[(2S)-2-[(S)-hydroxy(phenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 69117959
2-[(2S)-2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 69299680
2-[(2R)-2-[(R)-hydroxy(phenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 69300421
2-[(2R)-2-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 69300422

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 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) is 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione is C[C@@H]([C@H](O)c1ccccc1)N(C)c1c(N2CCC[C@H]2CO)c(=O)c1=O.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is KQRXJWUBKMXKGL-JDFRZJQESA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12(17(23)13-7-4-3-5-8-13)20(2)15-16(19(25)18(15)24)21-10-6-9-14(21)11-22/h3-5,7-8,12,14,17,22-23H,6,9-11H2,1-2H3/t12-,14-,17-/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione?
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 344.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14872898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).