(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C17H24F3N3O6S — CID 127023815

IUPAC(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@H](OCC3CC3)[C@H]3OCCC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O4S.C2HF3O2/c1-17-8-14(16-10-17)23(19,20)18-7-13(22-9-11-4-5-11)15-12(18)3-2-6-21-15;3-2(4,5)1(6)7/h8,10-13,15H,2-7,9H2,1H3;(H,6,7)/t12-,13+,15+;/m1./s1
InChIKeyQPKYKJOTBIFCKH-OQSTVXQLSA-N
MW455.46 g/mol
LogP1.40
Rot. Bonds5

About (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 127023815) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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(3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 CID127023815
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Name(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCn1cnc(S(=O)(=O)N2C[C@H](OCC3CC3)[C@H]3OCCC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O4S.C2HF3O2/c1-17-8-14(16-10-17)23(19,20)18-7-13(22-9-11-4-5-11)15-12(18)3-2-6-21-15;3-2(4,5)1(6)7/h8,10-13,15H,2-7,9H2,1H3;(H,6,7)/t12-,13+,15+;/m1./s1
InChIKeyQPKYKJOTBIFCKH-OQSTVXQLSA-N
XLogP1.40
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 127023815) is (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 Cn1cnc(S(=O)(=O)N2C[C@H](OCC3CC3)[C@H]3OCCC[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 QPKYKJOTBIFCKH-OQSTVXQLSA-N. The full InChI is InChI=1S/C15H23N3O4S.C2HF3O2/c1-17-8-14(16-10-17)23(19,20)18-7-13(22-9-11-4-5-11)15-12(18)3-2-6-21-15;3-2(4,5)1(6)7/h8,10-13,15H,2-7,9H2,1H3;(H,6,7)/t12-,13+,15+;/m1./s1.
What are the key properties of (3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 455.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(cyclopropylmethoxy)-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 127023815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).