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

C12H19N3O4S — CID 97365230

IUPAC(4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C12H19N3O4S/c1-14-7-11(13-8-14)20(16,17)15-5-6-19-12-9(15)3-4-10(12)18-2/h7-10,12H,3-6H2,1-2H3/t9-,10+,12+/m0/s1
InChIKeyVJOYVPWMQIDRSH-HOSYDEDBSA-N
MW301.37 g/mol
LogP-0.01
Rot. Bonds3

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

(4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365230) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-methoxy-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-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365230
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C12H19N3O4S/c1-14-7-11(13-8-14)20(16,17)15-5-6-19-12-9(15)3-4-10(12)18-2/h7-10,12H,3-6H2,1-2H3/t9-,10+,12+/m0/s1
InChIKeyVJOYVPWMQIDRSH-HOSYDEDBSA-N
XLogP-0.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365417
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365882
(3R,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366117
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366128
(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-(2-methylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387786
(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97411292
(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461477
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461536
(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125255672
2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 125256945
1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 97359979

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-methoxy-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-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365230) is (4aS,7R,7aR)-7-methoxy-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-methoxy-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-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of (4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is VJOYVPWMQIDRSH-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-14-7-11(13-8-14)20(16,17)15-5-6-19-12-9(15)3-4-10(12)18-2/h7-10,12H,3-6H2,1-2H3/t9-,10+,12+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 301.37 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).