(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H29F3N2O6S — CID 155833617

IUPAC(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCO[C@H]2[C@H](OCCN3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4S.C2HF3O2/c1-2-22(18,19)17-10-12-21-15-13(17)5-6-14(15)20-11-9-16-7-3-4-8-16;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyKHPNNVUFDHROEU-ONAKXNSWSA-N
MW446.49 g/mol
LogP1.31
Rot. Bonds6

About (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155833617) has the molecular formula C17H29F3N2O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155833617
Molecular FormulaC17H29F3N2O6S
Molecular Weight446.49 g/mol
Exact Mass446.17
IUPAC Name(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCO[C@H]2[C@H](OCCN3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N2O4S.C2HF3O2/c1-2-22(18,19)17-10-12-21-15-13(17)5-6-14(15)20-11-9-16-7-3-4-8-16;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyKHPNNVUFDHROEU-ONAKXNSWSA-N
XLogP1.31
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155833617) is (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCO[C@H]2[C@H](OCCN3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is KHPNNVUFDHROEU-ONAKXNSWSA-N. The full InChI is InChI=1S/C15H28N2O4S.C2HF3O2/c1-2-22(18,19)17-10-12-21-15-13(17)5-6-14(15)20-11-9-16-7-3-4-8-16;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 446.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).