(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

C23H26N2O5 — CID 68957638

IUPAC(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)Oc1ccccc1OC(=O)N1CC[C@@H]2[C@H]1[C@@H](O)CN2C(=O)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-15(2)29-19-10-6-7-11-20(19)30-23(28)24-13-12-17-21(24)18(26)14-25(17)22(27)16-8-4-3-5-9-16/h3-11,15,17-18,21,26H,12-14H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyWLXUBVSRFPXNLR-LQWHRVPQSA-N
MW410.47 g/mol
LogP2.93
Rot. Bonds4

About (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 68957638) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Name(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID68957638
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)Oc1ccccc1OC(=O)N1CC[C@@H]2[C@H]1[C@@H](O)CN2C(=O)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-15(2)29-19-10-6-7-11-20(19)30-23(28)24-13-12-17-21(24)18(26)14-25(17)22(27)16-8-4-3-5-9-16/h3-11,15,17-18,21,26H,12-14H2,1-2H3/t17-,18+,21+/m1/s1
InChIKeyWLXUBVSRFPXNLR-LQWHRVPQSA-N
XLogP2.93
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid
CID 91475591
2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one
CID 142671545
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
(2-phenoxyphenyl) 2-hydroxypiperidine-1-carboxylate
CID 142632527
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 155873390
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-(2-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 117008187
[2-(1-phenoxyethyl)piperidin-1-yl]-phenylmethanone
CID 90696413
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
(2R)-1-[2-(2-propan-2-yloxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371810

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (CID 68957638) is (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is CC(C)Oc1ccccc1OC(=O)N1CC[C@@H]2[C@H]1[C@@H](O)CN2C(=O)c1ccccc1.
What is the InChIKey of (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is WLXUBVSRFPXNLR-LQWHRVPQSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15(2)29-19-10-6-7-11-20(19)30-23(28)24-13-12-17-21(24)18(26)14-25(17)22(27)16-8-4-3-5-9-16/h3-11,15,17-18,21,26H,12-14H2,1-2H3/t17-,18+,21+/m1/s1.
What are the key properties of (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 68957638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).