3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate

C23H23NO5 — CID 101458459

IUPAC3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CCCC12C(=O)OCc1ccccc1
InChIInChI=1S/C23H23NO5/c1-2-27-21(25)19-20(18-12-7-4-8-13-18)29-24-15-9-14-23(19,24)22(26)28-16-17-10-5-3-6-11-17/h3-8,10-13H,2,9,14-16H2,1H3
InChIKeyQRQHMOQTOBEEPZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.48
Rot. Bonds6

About 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate

3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (PubChem CID 101458459) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.

Molecular Properties

Compound Name3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
PubChem CID101458459
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CCCC12C(=O)OCc1ccccc1
InChIInChI=1S/C23H23NO5/c1-2-27-21(25)19-20(18-12-7-4-8-13-18)29-24-15-9-14-23(19,24)22(26)28-16-17-10-5-3-6-11-17/h3-8,10-13H,2,9,14-16H2,1H3
InChIKeyQRQHMOQTOBEEPZ-UHFFFAOYSA-N
XLogP3.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-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

benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
CID 11809409
3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
CID 101458453
3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
CID 101458454
N-benzyloxy-carbonyl4-ketoproline ethyl ester
CID 129872165
1-O-benzyl 9-O-ethyl (2S,5S)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate
CID 134870661
1-O-benzyl 9-O-ethyl (2S,5R)-4-oxo-2-phenyl-3-oxa-1-azaspiro[4.4]non-8-ene-1,9-dicarboxylate
CID 134918647
benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
CID 90063122
benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate
CID 139425830
benzyl (2R)-3-(oxomethylidene)-4-phenylmethoxypyrrolidine-2-carboxylate
CID 141111371
benzyl (2S,4R)-1-benzoyloxy-4-hydroxypyrrolidine-2-carboxylate
CID 147137446
(2R,4S)-1-benzoyloxy-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 153080578
Benzyl 2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 169666643

Frequently Asked Questions

What is the IUPAC name of 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The IUPAC name of 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (CID 101458459) is 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.
What is the SMILES notation for 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The canonical SMILES for 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)ON2CCCC12C(=O)OCc1ccccc1.
What is the InChIKey of 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The InChIKey is QRQHMOQTOBEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-2-27-21(25)19-20(18-12-7-4-8-13-18)29-24-15-9-14-23(19,24)22(26)28-16-17-10-5-3-6-11-17/h3-8,10-13H,2,9,14-16H2,1H3.
What are the key properties of 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is sourced from PubChem (CID 101458459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).