(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

C15H22F3N3O6S — CID 127023637

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;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O4S.C2HF3O2/c1-3-19-11-7-16(10-5-4-6-20-13(10)11)21(17,18)12-8-15(2)9-14-12;3-2(4,5)1(6)7/h8-11,13H,3-7H2,1-2H3;(H,6,7)/t10-,11-,13+;/m1./s1
InChIKeyZOXDCPWIKIJDQN-CSTPHZADSA-N
MW429.42 g/mol
LogP1.01
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;2,2,2-trifluoroacetic acid

(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 (PubChem CID 127023637) has the molecular formula C15H22F3N3O6S and a molecular weight of 429.42 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID127023637
Molecular FormulaC15H22F3N3O6S
Molecular Weight429.42 g/mol
Exact Mass429.12
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;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O4S.C2HF3O2/c1-3-19-11-7-16(10-5-4-6-20-13(10)11)21(17,18)12-8-15(2)9-14-12;3-2(4,5)1(6)7/h8-11,13H,3-7H2,1-2H3;(H,6,7)/t10-,11-,13+;/m1./s1
InChIKeyZOXDCPWIKIJDQN-CSTPHZADSA-N
XLogP1.01
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 127023637) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is ZOXDCPWIKIJDQN-CSTPHZADSA-N. The full InChI is InChI=1S/C13H21N3O4S.C2HF3O2/c1-3-19-11-7-16(10-5-4-6-20-13(10)11)21(17,18)12-8-15(2)9-14-12;3-2(4,5)1(6)7/h8-11,13H,3-7H2,1-2H3;(H,6,7)/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;2,2,2-trifluoroacetic acid?
(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 has a molecular weight of 429.42 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).