[(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C25H36N2O5 — CID 11059323

IUPAC[(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](c1ccccc1)[C@@H]1CN2CCCC[C@@H]2[C@H]1OC(=O)N1C(C)(C)COC1(C)C
InChIInChI=1S/C25H36N2O5/c1-24(2)16-31-25(3,4)27(24)23(29)32-21-18(15-26-14-10-9-13-19(21)26)20(22(28)30-5)17-11-7-6-8-12-17/h6-8,11-12,18-21H,9-10,13-16H2,1-5H3/t18-,19+,20+,21-/m0/s1
InChIKeyJCFVRQNITFCZGQ-BQJUDKOJSA-N
MW444.57 g/mol
LogP3.78
Rot. Bonds4

About [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11059323) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11059323
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@H](c1ccccc1)[C@@H]1CN2CCCC[C@@H]2[C@H]1OC(=O)N1C(C)(C)COC1(C)C
InChIInChI=1S/C25H36N2O5/c1-24(2)16-31-25(3,4)27(24)23(29)32-21-18(15-26-14-10-9-13-19(21)26)20(22(28)30-5)17-11-7-6-8-12-17/h6-8,11-12,18-21H,9-10,13-16H2,1-5H3/t18-,19+,20+,21-/m0/s1
InChIKeyJCFVRQNITFCZGQ-BQJUDKOJSA-N
XLogP3.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S)-2-[(R)-deuterio(phenyl)methyl]cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 101001504
2-(prop-1-en-2-ylamino)ethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 89400071
methyl 2-(1-tert-butylpiperidin-2-yl)-2-phenylacetate
CID 59825361
2-acetamidoethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 90368050
[(1R,2R,3S)-2-benzyl-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 135054445
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 158901829
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
[(2S,3R)-3-(dibenzylamino)-1-methoxy-1-oxopentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 101080526
(2R)-2-amino-N-methyl-2-phenyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 14632742
[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 100997051
methyl (2R)-2-phenyl-2-[(2R)-1-(thiophen-2-ylmethyl)piperidin-2-yl]acetate
CID 52945836

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 11059323) is [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@H](c1ccccc1)[C@@H]1CN2CCCC[C@@H]2[C@H]1OC(=O)N1C(C)(C)COC1(C)C.
What is the InChIKey of [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JCFVRQNITFCZGQ-BQJUDKOJSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-24(2)16-31-25(3,4)27(24)23(29)32-21-18(15-26-14-10-9-13-19(21)26)20(22(28)30-5)17-11-7-6-8-12-17/h6-8,11-12,18-21H,9-10,13-16H2,1-5H3/t18-,19+,20+,21-/m0/s1.
What are the key properties of [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8aR)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11059323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).