1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate

C22H23NO5 — CID 24807599

IUPAC1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2COC[C@@H]2N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-26-21(24)19-17-13-27-14-18(17)23(20(19)16-10-6-3-7-11-16)22(25)28-12-15-8-4-2-5-9-15/h2-11,17-20H,12-14H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeySYIRJJMCWWWYDA-FYQPLNBISA-N
MW381.43 g/mol
LogP3.18
Rot. Bonds4

About 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate (PubChem CID 24807599) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate
PubChem CID24807599
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2COC[C@@H]2N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-26-21(24)19-17-13-27-14-18(17)23(20(19)16-10-6-3-7-11-16)22(25)28-12-15-8-4-2-5-9-15/h2-11,17-20H,12-14H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeySYIRJJMCWWWYDA-FYQPLNBISA-N
XLogP3.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate 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

(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
benzyl (7S,8R)-1-methyl-5-oxo-7,8-diphenyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonane-4-carboxylate
CID 370754
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158
(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
2-methylpropyl (3R,6S,7R,7aS)-7-(4-fluorophenyl)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11280948
6-Benzyl-3-phenyltetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
ethyl (3R,5aS,9aS,9bS)-7,8-dimethyl-5-oxo-3-phenyl-1,3,6,9,9a,9b-hexahydro-[1,3]oxazolo[4,3-a]isoindole-5a-carboxylate
CID 11024676
(4S)-4-phenyl-3-[(2S,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 11235569
ethyl (3R,7S,7aS)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 11825293
(3S,6S,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641070
(3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641071
ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate
CID 23634797

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate (CID 24807599) is 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate is COC(=O)[C@H]1[C@@H]2COC[C@@H]2N(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate?
The InChIKey is SYIRJJMCWWWYDA-FYQPLNBISA-N. The full InChI is InChI=1S/C22H23NO5/c1-26-21(24)19-17-13-27-14-18(17)23(20(19)16-10-6-3-7-11-16)22(25)28-12-15-8-4-2-5-9-15/h2-11,17-20H,12-14H2,1H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (2R,3S,3aS,6aR)-2-phenyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 24807599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).