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

C13H21N3O4S — CID 97365275

IUPAC(4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-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)c1cn(C)cn1
InChIInChI=1S/C13H21N3O4S/c1-3-19-11-5-4-10-13(11)20-7-6-16(10)21(17,18)12-8-15(2)9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyCZJQUBXQWNRZRE-DMDPSCGWSA-N
MW315.40 g/mol
LogP0.38
Rot. Bonds4

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

(4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365275) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-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-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365275
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-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)c1cn(C)cn1
InChIInChI=1S/C13H21N3O4S/c1-3-19-11-5-4-10-13(11)20-7-6-16(10)21(17,18)12-8-15(2)9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyCZJQUBXQWNRZRE-DMDPSCGWSA-N
XLogP0.38
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.38
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-methylimidazol-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-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365275) is (4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-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-methylimidazol-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-methylimidazol-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)c1cn(C)cn1.
What is the InChIKey of (4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is CZJQUBXQWNRZRE-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-19-11-5-4-10-13(11)20-7-6-16(10)21(17,18)12-8-15(2)9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11+,13+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 315.40 g/mol, XLogP of 0.38, 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-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).