tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

C24H39F3N4O7 — CID 157471391

IUPACtert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)OCCN2C(=O)C(F)(F)F.CC(C)(C)OC(=O)N1C[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C13H19F3N2O4.C11H20N2O3/c1-12(2,3)22-11(20)17-6-8-9(7-17)21-5-4-18(8)10(19)13(14,15)16;1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h8-9H,4-7H2,1-3H3;8-9,12H,4-7H2,1-3H3/t2*8-,9-/m11/s1
InChIKeyBVBSKYMXCHTRNS-NCXDFGLJSA-N
MW552.59 g/mol
LogP1.99
Rot. Bonds

About tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 157471391) has the molecular formula C24H39F3N4O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID157471391
Molecular FormulaC24H39F3N4O7
Molecular Weight552.59 g/mol
Exact Mass552.28
IUPAC Nametert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)OCCN2C(=O)C(F)(F)F.CC(C)(C)OC(=O)N1C[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C13H19F3N2O4.C11H20N2O3/c1-12(2,3)22-11(20)17-6-8-9(7-17)21-5-4-18(8)10(19)13(14,15)16;1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h8-9H,4-7H2,1-3H3;8-9,12H,4-7H2,1-3H3/t2*8-,9-/m11/s1
InChIKeyBVBSKYMXCHTRNS-NCXDFGLJSA-N
XLogP1.99
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 95002398
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
CID 130114876
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
CID 130003289
CID 157484960
CID 157484960
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 163286603
tert-butyl (4aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carboxylate
CID 155619765
tert-butyl (4aS,7S,8aR)-7-methyl-2,3,4a,5,6,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 166524590
tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
CID 95635211
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 157471391) is tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C1)OCCN2C(=O)C(F)(F)F.CC(C)(C)OC(=O)N1C[C@H]2NCCO[C@@H]2C1.
What is the InChIKey of tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is BVBSKYMXCHTRNS-NCXDFGLJSA-N. The full InChI is InChI=1S/C13H19F3N2O4.C11H20N2O3/c1-12(2,3)22-11(20)17-6-8-9(7-17)21-5-4-18(8)10(19)13(14,15)16;1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h8-9H,4-7H2,1-3H3;8-9,12H,4-7H2,1-3H3/t2*8-,9-/m11/s1.
What are the key properties of tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 157471391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).