methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate

C19H25NO5 — CID 11244947

IUPACmethyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)O[C@@H](C(C)(C)C)[C@H](C)N2O1
InChIInChI=1S/C19H25NO5/c1-12-15(18(2,3)4)24-17(22)19(13-9-7-6-8-10-13)11-14(16(21)23-5)25-20(12)19/h6-10,12,14-15H,11H2,1-5H3/t12-,14-,15+,19+/m0/s1
InChIKeyZXFPWKSYSMIHTF-JLMZAJLHSA-N
MW347.41 g/mol
LogP2.42
Rot. Bonds2

About methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate

methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (PubChem CID 11244947) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
PubChem CID11244947
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)O[C@@H](C(C)(C)C)[C@H](C)N2O1
InChIInChI=1S/C19H25NO5/c1-12-15(18(2,3)4)24-17(22)19(13-9-7-6-8-10-13)11-14(16(21)23-5)25-20(12)19/h6-10,12,14-15H,11H2,1-5H3/t12-,14-,15+,19+/m0/s1
InChIKeyZXFPWKSYSMIHTF-JLMZAJLHSA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate (CID 11244947) is methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is COC(=O)[C@@H]1C[C@@]2(c3ccccc3)C(=O)O[C@@H](C(C)(C)C)[C@H](C)N2O1.
What is the InChIKey of methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
The InChIKey is ZXFPWKSYSMIHTF-JLMZAJLHSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-15(18(2,3)4)24-17(22)19(13-9-7-6-8-10-13)11-14(16(21)23-5)25-20(12)19/h6-10,12,14-15H,11H2,1-5H3/t12-,14-,15+,19+/m0/s1.
What are the key properties of methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate?
methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6S,7S)-6-tert-butyl-7-methyl-4-oxo-3a-phenyl-2,3,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 11244947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).