methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate

C17H23NO4 — CID 11141278

IUPACmethyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2O[C@H](c3ccccc3)CC(C)(C)N2O1
InChIInChI=1S/C17H23NO4/c1-16(2)10-13(12-8-6-5-7-9-12)21-14-11-17(3,15(19)20-4)22-18(14)16/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,17+/m0/s1
InChIKeyBTTZHMBKXXQBLA-JJRVBVJISA-N
MW305.37 g/mol
LogP2.82
Rot. Bonds2

About methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate

methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate (PubChem CID 11141278) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
PubChem CID11141278
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2O[C@H](c3ccccc3)CC(C)(C)N2O1
InChIInChI=1S/C17H23NO4/c1-16(2)10-13(12-8-6-5-7-9-12)21-14-11-17(3,15(19)20-4)22-18(14)16/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,17+/m0/s1
InChIKeyBTTZHMBKXXQBLA-JJRVBVJISA-N
XLogP2.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate with MolForge

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Related Compounds

[(2S,3aR,5S)-7,7-dimethyl-2-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazin-5-yl]methyl acetate
CID 11098781
methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 10882567
methyl 3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 12389176
methyl (2R,3S,3aR)-3-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 15350339
methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 15939288
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 102302174
(8R)-8-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-b][1,4,2]dioxazine-2,3-dione
CID 141395280
methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate
CID 10522174
methyl (2R,3R,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10970085
methyl (2S,3S,3aR)-2-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10980920

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
The IUPAC name of methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate (CID 11141278) is methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate is COC(=O)[C@@]1(C)C[C@H]2O[C@H](c3ccccc3)CC(C)(C)N2O1.
What is the InChIKey of methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
The InChIKey is BTTZHMBKXXQBLA-JJRVBVJISA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)10-13(12-8-6-5-7-9-12)21-14-11-17(3,15(19)20-4)22-18(14)16/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,17+/m0/s1.
What are the key properties of methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate is sourced from PubChem (CID 11141278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).