benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate

C21H22FNO5 — CID 77233913

IUPACbenzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1OCC2C(O)C(OCc3ccccc3)C(F)C21
InChIInChI=1S/C21H22FNO5/c22-17-18-16(19(24)20(17)26-11-14-7-3-1-4-8-14)13-28-23(18)21(25)27-12-15-9-5-2-6-10-15/h1-10,16-20,24H,11-13H2
InChIKeyANLKKLGAAQZYAH-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.85
Rot. Bonds5

About benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate

benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate (PubChem CID 77233913) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
PubChem CID77233913
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Namebenzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1OCC2C(O)C(OCc3ccccc3)C(F)C21
InChIInChI=1S/C21H22FNO5/c22-17-18-16(19(24)20(17)26-11-14-7-3-1-4-8-14)13-28-23(18)21(25)27-12-15-9-5-2-6-10-15/h1-10,16-20,24H,11-13H2
InChIKeyANLKKLGAAQZYAH-UHFFFAOYSA-N
XLogP2.85
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate with MolForge

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Related Compounds

benzyl (3aR,5R,6S,6aR)-5,6-bis(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate
CID 90928185
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860

Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
The IUPAC name of benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate (CID 77233913) is benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate.
What is the SMILES notation for benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
The canonical SMILES for benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate is O=C(OCc1ccccc1)N1OCC2C(O)C(OCc3ccccc3)C(F)C21.
What is the InChIKey of benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
The InChIKey is ANLKKLGAAQZYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c22-17-18-16(19(24)20(17)26-11-14-7-3-1-4-8-14)13-28-23(18)21(25)27-12-15-9-5-2-6-10-15/h1-10,16-20,24H,11-13H2.
What are the key properties of benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate?
benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-fluoro-4-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole-1-carboxylate is sourced from PubChem (CID 77233913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).