(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N2O6S — CID 127021516

IUPAC(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)c1
InChIInChI=1S/C16H24N2O2S.2C2HF3O2/c1-3-13(19-6-1)9-18-5-7-20-16-12-17(11-15(16)18)10-14-4-2-8-21-14;2*3-2(4,5)1(6)7/h2,4,8,13,15-16H,1,3,5-7,9-12H2;2*(H,6,7)/t13?,15-,16+;;/m1../s1
InChIKeyJKPZECJKNBVFJZ-DZMRRFJYSA-N
MW536.49 g/mol
LogP3.08
Rot. Bonds4

About (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021516) has the molecular formula C20H26F6N2O6S and a molecular weight of 536.49 g/mol. Its IUPAC name is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021516
Molecular FormulaC20H26F6N2O6S
Molecular Weight536.49 g/mol
Exact Mass536.14
IUPAC Name(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)c1
InChIInChI=1S/C16H24N2O2S.2C2HF3O2/c1-3-13(19-6-1)9-18-5-7-20-16-12-17(11-15(16)18)10-14-4-2-8-21-14;2*3-2(4,5)1(6)7/h2,4,8,13,15-16H,1,3,5-7,9-12H2;2*(H,6,7)/t13?,15-,16+;;/m1../s1
InChIKeyJKPZECJKNBVFJZ-DZMRRFJYSA-N
XLogP3.08
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127021516) is (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)c1.
What is the InChIKey of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JKPZECJKNBVFJZ-DZMRRFJYSA-N. The full InChI is InChI=1S/C16H24N2O2S.2C2HF3O2/c1-3-13(19-6-1)9-18-5-7-20-16-12-17(11-15(16)18)10-14-4-2-8-21-14;2*3-2(4,5)1(6)7/h2,4,8,13,15-16H,1,3,5-7,9-12H2;2*(H,6,7)/t13?,15-,16+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).