benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate

C23H25NO5 — CID 10739463

IUPACbenzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate
SMILESC[C@@H]1[C@H](OCc2ccccc2)C[C@@H](C(=O)OCc2ccccc2)N2C(=O)OC[C@@H]12
InChIInChI=1S/C23H25NO5/c1-16-20-15-29-23(26)24(20)19(22(25)28-14-18-10-6-3-7-11-18)12-21(16)27-13-17-8-4-2-5-9-17/h2-11,16,19-21H,12-15H2,1H3/t16-,19-,20-,21+/m0/s1
InChIKeyRIJZLPHKQWXMTJ-LRGNLBRXSA-N
MW395.45 g/mol
LogP3.54
Rot. Bonds6

About benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate

benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate (PubChem CID 10739463) has the molecular formula C23H25NO5 and a molecular weight of 395.45 g/mol. Its IUPAC name is benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate
PubChem CID10739463
Molecular FormulaC23H25NO5
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Namebenzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate
SMILESC[C@@H]1[C@H](OCc2ccccc2)C[C@@H](C(=O)OCc2ccccc2)N2C(=O)OC[C@@H]12
InChIInChI=1S/C23H25NO5/c1-16-20-15-29-23(26)24(20)19(22(25)28-14-18-10-6-3-7-11-18)12-21(16)27-13-17-8-4-2-5-9-17/h2-11,16,19-21H,12-15H2,1H3/t16-,19-,20-,21+/m0/s1
InChIKeyRIJZLPHKQWXMTJ-LRGNLBRXSA-N
XLogP3.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate?
The IUPAC name of benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate (CID 10739463) is benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate?
The canonical SMILES for benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate is C[C@@H]1[C@H](OCc2ccccc2)C[C@@H](C(=O)OCc2ccccc2)N2C(=O)OC[C@@H]12.
What is the InChIKey of benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate?
The InChIKey is RIJZLPHKQWXMTJ-LRGNLBRXSA-N. The full InChI is InChI=1S/C23H25NO5/c1-16-20-15-29-23(26)24(20)19(22(25)28-14-18-10-6-3-7-11-18)12-21(16)27-13-17-8-4-2-5-9-17/h2-11,16,19-21H,12-15H2,1H3/t16-,19-,20-,21+/m0/s1.
What are the key properties of benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate?
benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate has a molecular weight of 395.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,7R,8S,8aR)-8-methyl-3-oxo-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5-carboxylate is sourced from PubChem (CID 10739463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).