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

C18H21NO5 — CID 101458453

IUPAC3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)C1=C(C)ON2CCCC12C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/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/h4-6,8-9H,3,7,10-12H2,1-2H3
InChIKeyFFKVONSZRMIJMA-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.35
Rot. Bonds5

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

3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (PubChem CID 101458453) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.

Molecular Properties

Compound Name3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
PubChem CID101458453
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)C1=C(C)ON2CCCC12C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/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/h4-6,8-9H,3,7,10-12H2,1-2H3
InChIKeyFFKVONSZRMIJMA-UHFFFAOYSA-N
XLogP2.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
CID 11809409
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
N-benzyloxy-carbonyl4-ketoproline ethyl ester
CID 129872165
Methyl 3,3,7a-trimethyl-6-phenyl-2,3-dihydro-7aH-[1,3]oxazolo[3,2-b]isoxazole-7-carboxylate
CID 356053
Methyl 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylate
CID 20697346
4-O-benzyl 1-O-tert-butyl 2-butyl-3-pyrrolidin-1-ylbutanedioate
CID 57101562
Benzyl 1-ethyl-4-oxopyrrolidine-2-carboxylate
CID 58705630
benzyl (2S,4R)-1-methyl-4-(2-propylpentanoyloxy)pyrrolidine-2-carboxylate
CID 58732140
methyl (2S,4R)-1-chloro-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylate
CID 59906964
Benzyl 2-butyl-1-methylpyrrolidine-2-carboxylate
CID 69975262
(S)-1-(2-tert-Butoxycarbonyl-ethyl)-pyrrolidine-2-carboxylic acid benzyl ester
CID 86687109

Frequently Asked Questions

What is the IUPAC name of 3a-O-benzyl 3-O-ethyl 2-methyl-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-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (CID 101458453) is 3a-O-benzyl 3-O-ethyl 2-methyl-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-methyl-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-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is CCOC(=O)C1=C(C)ON2CCCC12C(=O)OCc1ccccc1.
What is the InChIKey of 3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The InChIKey is FFKVONSZRMIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/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/h4-6,8-9H,3,7,10-12H2,1-2H3.
What are the key properties of 3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
3a-O-benzyl 3-O-ethyl 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.35, 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 2-methyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is sourced from PubChem (CID 101458453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).