tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate

C18H23F2NO4 — CID 177205356

IUPACtert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate
SMILESC[C@@H]1CO[C@H]2Cc3cc(OC(F)F)ccc3[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4/c1-10-9-23-14-8-11-7-12(24-16(19)20)5-6-13(11)15(14)21(10)17(22)25-18(2,3)4/h5-7,10,14-16H,8-9H2,1-4H3/t10-,14+,15-/m1/s1
InChIKeyMQLPZRQOCSWLGS-WKPIXPDZSA-N
MW355.38 g/mol
LogP3.91
Rot. Bonds2

About tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate

tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate (PubChem CID 177205356) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate
PubChem CID177205356
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate
SMILESC[C@@H]1CO[C@H]2Cc3cc(OC(F)F)ccc3[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23F2NO4/c1-10-9-23-14-8-11-7-12(24-16(19)20)5-6-13(11)15(14)21(10)17(22)25-18(2,3)4/h5-7,10,14-16H,8-9H2,1-4H3/t10-,14+,15-/m1/s1
InChIKeyMQLPZRQOCSWLGS-WKPIXPDZSA-N
XLogP3.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate (CID 177205356) is tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate is C[C@@H]1CO[C@H]2Cc3cc(OC(F)F)ccc3[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate?
The InChIKey is MQLPZRQOCSWLGS-WKPIXPDZSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-10-9-23-14-8-11-7-12(24-16(19)20)5-6-13(11)15(14)21(10)17(22)25-18(2,3)4/h5-7,10,14-16H,8-9H2,1-4H3/t10-,14+,15-/m1/s1.
What are the key properties of tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate?
tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 177205356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).