(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione

C21H18N2O3 — CID 102111648

IUPAC(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
SMILESC#CCN1C(=O)C[C@@]2(c3ccccc3C(=O)N2Cc2ccccc2)[C@H]1O
InChIInChI=1S/C21H18N2O3/c1-2-12-22-18(24)13-21(20(22)26)17-11-7-6-10-16(17)19(25)23(21)14-15-8-4-3-5-9-15/h1,3-11,20,26H,12-14H2/t20-,21-/m1/s1
InChIKeyWPBNQPXHTVSSGM-NHCUHLMSSA-N
MW346.39 g/mol
LogP1.72
Rot. Bonds3

About (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione

(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione (PubChem CID 102111648) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
PubChem CID102111648
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
SMILESC#CCN1C(=O)C[C@@]2(c3ccccc3C(=O)N2Cc2ccccc2)[C@H]1O
InChIInChI=1S/C21H18N2O3/c1-2-12-22-18(24)13-21(20(22)26)17-11-7-6-10-16(17)19(25)23(21)14-15-8-4-3-5-9-15/h1,3-11,20,26H,12-14H2/t20-,21-/m1/s1
InChIKeyWPBNQPXHTVSSGM-NHCUHLMSSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5'R)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
CID 102111650
(3S,5'S)-1'-benzyl-5'-prop-2-enyl-2-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione
CID 102111651
1',3'-dibenzyl-5'-hydroxy-1-methylspiro[6,7-dihydro-5H-indole-4,4'-imidazolidine]-2'-one
CID 11654254
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one
CID 67186785
N-benzyl-5-oxo-1-prop-2-ynylpyrrolidine-2-carboxamide
CID 21291420
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
3-[(3-oxospiro[isoindole-1,3'-oxetane]-2-yl)methyl]benzoic acid
CID 178053184
2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate
CID 166448081
(3S)-3-benzyl-3-hydroxy-2-(pyridin-3-ylmethyl)isoindol-1-one
CID 723286
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599

Frequently Asked Questions

What is the IUPAC name of (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione (CID 102111648) is (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione is C#CCN1C(=O)C[C@@]2(c3ccccc3C(=O)N2Cc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
The InChIKey is WPBNQPXHTVSSGM-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-12-22-18(24)13-21(20(22)26)17-11-7-6-10-16(17)19(25)23(21)14-15-8-4-3-5-9-15/h1,3-11,20,26H,12-14H2/t20-,21-/m1/s1.
What are the key properties of (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione?
(3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione has a molecular weight of 346.39 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5'R)-2-benzyl-5'-hydroxy-1'-prop-2-ynylspiro[isoindole-3,4'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 102111648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).