tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate

C24H31NO4 — CID 102419285

IUPACtert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
SMILESCC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)[C@@]2(C(=O)OC(C)(C)C)CCC=C[C@H]12
InChIInChI=1S/C24H31NO4/c1-5-17-18-13-9-10-14-24(18,22(27)29-23(2,3)4)21(26)25-19(15-28-20(17)25)16-11-7-6-8-12-16/h6-9,11-13,17-20H,5,10,14-15H2,1-4H3/t17-,18+,19-,20+,24+/m0/s1
InChIKeyLCEVHZDYMAOWHX-JKNYOYKWSA-N
MW397.52 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate

tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate (PubChem CID 102419285) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
PubChem CID102419285
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
SMILESCC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)[C@@]2(C(=O)OC(C)(C)C)CCC=C[C@H]12
InChIInChI=1S/C24H31NO4/c1-5-17-18-13-9-10-14-24(18,22(27)29-23(2,3)4)21(26)25-19(15-28-20(17)25)16-11-7-6-8-12-16/h6-9,11-13,17-20H,5,10,14-15H2,1-4H3/t17-,18+,19-,20+,24+/m0/s1
InChIKeyLCEVHZDYMAOWHX-JKNYOYKWSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate with MolForge

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Related Compounds

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
(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
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl (1R,2R,3S)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-3-pentylcyclopropane-1-carboxylate
CID 139038611
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
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[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
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
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
methyl (3R,6R,6aR,10aS,10bR)-6-[3-(1,3-dioxolan-2-yl)propyl]-5-oxo-3-phenyl-3,6a,7,10,10a,10b-hexahydro-2H-[1,3]oxazolo[2,3-a]isoquinoline-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
The IUPAC name of tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate (CID 102419285) is tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate.
What is the SMILES notation for tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
The canonical SMILES for tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate is CC[C@@H]1[C@H]2OC[C@@H](c3ccccc3)N2C(=O)[C@@]2(C(=O)OC(C)(C)C)CCC=C[C@H]12.
What is the InChIKey of tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
The InChIKey is LCEVHZDYMAOWHX-JKNYOYKWSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-17-18-13-9-10-14-24(18,22(27)29-23(2,3)4)21(26)25-19(15-28-20(17)25)16-11-7-6-8-12-16/h6-9,11-13,17-20H,5,10,14-15H2,1-4H3/t17-,18+,19-,20+,24+/m0/s1.
What are the key properties of tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate?
tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate is sourced from PubChem (CID 102419285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).