3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate

C18H23NO5 — CID 10936527

IUPAC3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)ON2CCC[C@]12C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-3-22-16(20)15-13(2)24-19-11-7-10-18(15,19)17(21)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3/t13-,15+,18-/m1/s1
InChIKeyFNKMMPGBYAQSRV-QIIPPGSGSA-N
MW333.38 g/mol
LogP2.08
Rot. Bonds5

About 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate

3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (PubChem CID 10936527) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.

Molecular Properties

Compound Name3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
PubChem CID10936527
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C)ON2CCC[C@]12C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-3-22-16(20)15-13(2)24-19-11-7-10-18(15,19)17(21)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3/t13-,15+,18-/m1/s1
InChIKeyFNKMMPGBYAQSRV-QIIPPGSGSA-N
XLogP2.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate with MolForge

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Related Compounds

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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
3a-O-benzyl 3-O-ethyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
CID 101458459
(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
CID 134833543
methyl (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 134833544
(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660
(2S,3S,3aR,4S)-ethyl 4-(benzyloxy)-2-((E)-carbamoyldiazenyl)-2-methylhexahydropyrrolo[1,2-b]isoxazole-3-carboxylate
CID 139191786
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350321
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15350322
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Frequently Asked Questions

What is the IUPAC name of 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The IUPAC name of 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (CID 10936527) is 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.
What is the SMILES notation for 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The canonical SMILES for 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C)ON2CCC[C@]12C(=O)OCc1ccccc1.
What is the InChIKey of 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The InChIKey is FNKMMPGBYAQSRV-QIIPPGSGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-22-16(20)15-13(2)24-19-11-7-10-18(15,19)17(21)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3/t13-,15+,18-/m1/s1.
What are the key properties of 3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
3a-O-benzyl 3-O-ethyl (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.08, 5 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 (2R,3S,3aR)-2-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is sourced from PubChem (CID 10936527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).