(3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione

C18H23NO4 — CID 135009180

IUPAC(3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
SMILESO=C1[C@@H]([C@H](O)C2CCCCC2)[C@H](O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H23NO4/c20-15(13-9-5-2-6-10-13)14-16(21)18(23)19(17(14)22)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-16,20-21H,2,5-6,9-11H2/t14-,15+,16-/m0/s1
InChIKeyNVEPWTMILIIQLB-XHSDSOJGSA-N
MW317.38 g/mol
LogP1.47
Rot. Bonds4

About (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione

(3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione (PubChem CID 135009180) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
PubChem CID135009180
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione
SMILESO=C1[C@@H]([C@H](O)C2CCCCC2)[C@H](O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H23NO4/c20-15(13-9-5-2-6-10-13)14-16(21)18(23)19(17(14)22)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-16,20-21H,2,5-6,9-11H2/t14-,15+,16-/m0/s1
InChIKeyNVEPWTMILIIQLB-XHSDSOJGSA-N
XLogP1.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
2-cyclopentyl-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetic acid
CID 58136304
1-benzyl-3-(cyclohexylamino)pyrrolidine-2,5-dione
CID 155114952
(3R,4S)-4-benzyl-1-cyclohexyl-3-hydroxyazetidin-2-one
CID 166439426
(1R,2R,6S,7S)-4-benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 974004
(1S,2S,6R,7S,8S,9R)-4-benzyl-8-bromo-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98068854
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
dicyclohexylmethanol;prop-2-enylbenzene
CID 174723759
(4S,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641091
(4R,8aS)-2-benzyl-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 56641085
(1R)-1-cyclopentyl-2-phenylethanol
CID 39238299

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione?
The IUPAC name of (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione (CID 135009180) is (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione is O=C1[C@@H]([C@H](O)C2CCCCC2)[C@H](O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione?
The InChIKey is NVEPWTMILIIQLB-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H23NO4/c20-15(13-9-5-2-6-10-13)14-16(21)18(23)19(17(14)22)11-12-7-3-1-4-8-12/h1,3-4,7-8,13-16,20-21H,2,5-6,9-11H2/t14-,15+,16-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione?
(3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione has a molecular weight of 317.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 135009180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).