(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C15H25N3O4S — CID 97365289

IUPAC(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C15H25N3O4S/c1-5-21-13-7-6-12-14(13)22-9-8-18(12)23(19,20)15-10(2)16-17(4)11(15)3/h12-14H,5-9H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyWIXLGVDQZKBNEE-BFHYXJOUSA-N
MW343.45 g/mol
LogP0.99
Rot. Bonds4

About (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365289) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365289
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C15H25N3O4S/c1-5-21-13-7-6-12-14(13)22-9-8-18(12)23(19,20)15-10(2)16-17(4)11(15)3/h12-14H,5-9H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyWIXLGVDQZKBNEE-BFHYXJOUSA-N
XLogP0.99
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365289) is (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is WIXLGVDQZKBNEE-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-5-21-13-7-6-12-14(13)22-9-8-18(12)23(19,20)15-10(2)16-17(4)11(15)3/h12-14H,5-9H2,1-4H3/t12-,13+,14+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 343.45 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-ethoxy-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).