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

C13H21N3O4S — CID 97366128

IUPAC(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C13H21N3O4S/c1-3-19-11-7-16(10-5-4-6-20-13(10)11)21(17,18)12-8-15(2)9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyHZBJRIGFRFXAAM-WZRBSPASSA-N
MW315.40 g/mol
LogP0.38
Rot. Bonds4

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

(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366128) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366128
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C13H21N3O4S/c1-3-19-11-7-16(10-5-4-6-20-13(10)11)21(17,18)12-8-15(2)9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11-,13+/m1/s1
InChIKeyHZBJRIGFRFXAAM-WZRBSPASSA-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

Analyze (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

4-(2-methoxyethoxy)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91907781
(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
(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
(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
4-(2-ethoxyethoxy)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91907796
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023637

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (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) is (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is HZBJRIGFRFXAAM-WZRBSPASSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-19-11-7-16(10-5-4-6-20-13(10)11)21(17,18)12-8-15(2)9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11-,13+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole 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 (3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).