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

C14H17NO4 — CID 15939288

IUPACmethyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(c3ccccc3)OCCCN2O1
InChIInChI=1S/C14H17NO4/c1-17-13(16)12-10-14(11-6-3-2-4-7-11)15(19-12)8-5-9-18-14/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyHXONGGUAAZXMOJ-JSGCOSHPSA-N
MW263.29 g/mol
LogP1.44
Rot. Bonds2

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

methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate (PubChem CID 15939288) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
PubChem CID15939288
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(c3ccccc3)OCCCN2O1
InChIInChI=1S/C14H17NO4/c1-17-13(16)12-10-14(11-6-3-2-4-7-11)15(19-12)8-5-9-18-14/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyHXONGGUAAZXMOJ-JSGCOSHPSA-N
XLogP1.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 12102207
methyl (3S,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 21580732
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
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
methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate
CID 10522174
methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate
CID 10666776
dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate
CID 10740455
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 (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
The IUPAC name of methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate (CID 15939288) is methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
The canonical SMILES for methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(c3ccccc3)OCCCN2O1.
What is the InChIKey of methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
The InChIKey is HXONGGUAAZXMOJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-13(16)12-10-14(11-6-3-2-4-7-11)15(19-12)8-5-9-18-14/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate?
methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate is sourced from PubChem (CID 15939288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).