1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone

C19H21ClF3N3O5S — CID 88544957

IUPAC1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1
InChIInChI=1S/C19H21ClF3N3O5S/c1-18(2,3)16-24-11-5-4-10(20)15(14(11)31-16)32(28,29)25-8-12-13(9-25)30-7-6-26(12)17(27)19(21,22)23/h4-5,12-13H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBSWIXCXRDOGVIY-CHWSQXEVSA-N
MW495.91 g/mol
LogP2.94
Rot. Bonds2

About 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone

1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone (PubChem CID 88544957) has the molecular formula C19H21ClF3N3O5S and a molecular weight of 495.91 g/mol. Its IUPAC name is 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
PubChem CID88544957
Molecular FormulaC19H21ClF3N3O5S
Molecular Weight495.91 g/mol
Exact Mass495.08
IUPAC Name1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1
InChIInChI=1S/C19H21ClF3N3O5S/c1-18(2,3)16-24-11-5-4-10(20)15(14(11)31-16)32(28,29)25-8-12-13(9-25)30-7-6-26(12)17(27)19(21,22)23/h4-5,12-13H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyBSWIXCXRDOGVIY-CHWSQXEVSA-N
XLogP2.94
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone (CID 88544957) is 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)N3C[C@@H]4[C@@H](C3)OCCN4C(=O)C(F)(F)F)c2o1.
What is the InChIKey of 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is BSWIXCXRDOGVIY-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H21ClF3N3O5S/c1-18(2,3)16-24-11-5-4-10(20)15(14(11)31-16)32(28,29)25-8-12-13(9-25)30-7-6-26(12)17(27)19(21,22)23/h4-5,12-13H,6-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone?
1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 495.91 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-6-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 88544957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).