6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate

C15H25NO6 — CID 11823209

IUPAC6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCCOC(=O)C1C[C@]2(C(=O)OC)CO[C@@H](C(C)(C)C)N2C1O
InChIInChI=1S/C15H25NO6/c1-6-21-11(18)9-7-15(13(19)20-5)8-22-12(14(2,3)4)16(15)10(9)17/h9-10,12,17H,6-8H2,1-5H3/t9?,10?,12-,15+/m0/s1
InChIKeyHJUSSAUZKDQRJG-DPVGPUGMSA-N
MW315.37 g/mol
LogP0.50
Rot. Bonds3

About 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate

6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (PubChem CID 11823209) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
PubChem CID11823209
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
SMILESCCOC(=O)C1C[C@]2(C(=O)OC)CO[C@@H](C(C)(C)C)N2C1O
InChIInChI=1S/C15H25NO6/c1-6-21-11(18)9-7-15(13(19)20-5)8-22-12(14(2,3)4)16(15)10(9)17/h9-10,12,17H,6-8H2,1-5H3/t9?,10?,12-,15+/m0/s1
InChIKeyHJUSSAUZKDQRJG-DPVGPUGMSA-N
XLogP0.50
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate with MolForge

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Related Compounds

methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590795
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704327
ethyl 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylate
CID 114486732
methyl (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 59560685
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
methyl 2-[(2R,4R)-2-tert-butyl-3-(2-methoxy-2-oxoethyl)-4-methyl-1,3-oxazolidin-4-yl]acetate
CID 70997189
methyl (3R,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58995134

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The IUPAC name of 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate (CID 11823209) is 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The canonical SMILES for 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is CCOC(=O)C1C[C@]2(C(=O)OC)CO[C@@H](C(C)(C)C)N2C1O.
What is the InChIKey of 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
The InChIKey is HJUSSAUZKDQRJG-DPVGPUGMSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-21-11(18)9-7-15(13(19)20-5)8-22-12(14(2,3)4)16(15)10(9)17/h9-10,12,17H,6-8H2,1-5H3/t9?,10?,12-,15+/m0/s1.
What are the key properties of 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate?
6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 7a-O-methyl (3S,7aR)-3-tert-butyl-5-hydroxy-3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate is sourced from PubChem (CID 11823209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).