tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C30H34N2O5 — CID 53349177

IUPACtert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCC[C@H]1[C@@H](CC(=O)c2cc3ccccc3[nH]2)[C@@H](C(=O)OC(C)(C)C)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C30H34N2O5/c1-5-20-21(16-25(33)23-15-19-13-9-10-14-22(19)31-23)26(29(35)37-30(2,3)4)27(34)32-24(17-36-28(20)32)18-11-7-6-8-12-18/h6-15,20-21,24,26,28,31H,5,16-17H2,1-4H3/t20-,21+,24-,26+,28+/m0/s1
InChIKeyCHMLZFFUDKWCAN-GQWURFEHSA-N
MW502.61 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 53349177) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID53349177
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Nametert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCC[C@H]1[C@@H](CC(=O)c2cc3ccccc3[nH]2)[C@@H](C(=O)OC(C)(C)C)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C30H34N2O5/c1-5-20-21(16-25(33)23-15-19-13-9-10-14-22(19)31-23)26(29(35)37-30(2,3)4)27(34)32-24(17-36-28(20)32)18-11-7-6-8-12-18/h6-15,20-21,24,26,28,31H,5,16-17H2,1-4H3/t20-,21+,24-,26+,28+/m0/s1
InChIKeyCHMLZFFUDKWCAN-GQWURFEHSA-N
XLogP5.28
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 102419285
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
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(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
(3R,8S,8aR)-8-ethyl-3-phenyl-6,6-bis(prop-2-enyl)-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11587882
(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11694881
tert-butyl (3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
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methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 53349177) is tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is CC[C@H]1[C@@H](CC(=O)c2cc3ccccc3[nH]2)[C@@H](C(=O)OC(C)(C)C)C(=O)N2[C@@H]1OC[C@H]2c1ccccc1.
What is the InChIKey of tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is CHMLZFFUDKWCAN-GQWURFEHSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-5-20-21(16-25(33)23-15-19-13-9-10-14-22(19)31-23)26(29(35)37-30(2,3)4)27(34)32-24(17-36-28(20)32)18-11-7-6-8-12-18/h6-15,20-21,24,26,28,31H,5,16-17H2,1-4H3/t20-,21+,24-,26+,28+/m0/s1.
What are the key properties of tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 53349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).