(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C19H25F3N2O6S — CID 127022372

IUPAC(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C17H24N2O4S.C2HF3O2/c20-24(21,16-4-2-1-3-5-16)19-10-15-11-23-14-17(15,13-19)12-18-6-8-22-9-7-18;3-2(4,5)1(6)7/h1-5,15H,6-14H2;(H,6,7)/t15-,17+;/m1./s1
InChIKeyYAUJLBANRPEQRW-KALLACGZSA-N
MW466.48 g/mol
LogP1.29
Rot. Bonds4

About (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127022372) has the molecular formula C19H25F3N2O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127022372
Molecular FormulaC19H25F3N2O6S
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Name(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C17H24N2O4S.C2HF3O2/c20-24(21,16-4-2-1-3-5-16)19-10-15-11-23-14-17(15,13-19)12-18-6-8-22-9-7-18;3-2(4,5)1(6)7/h1-5,15H,6-14H2;(H,6,7)/t15-,17+;/m1./s1
InChIKeyYAUJLBANRPEQRW-KALLACGZSA-N
XLogP1.29
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 127022372) is (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1.
What is the InChIKey of (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is YAUJLBANRPEQRW-KALLACGZSA-N. The full InChI is InChI=1S/C17H24N2O4S.C2HF3O2/c20-24(21,16-4-2-1-3-5-16)19-10-15-11-23-14-17(15,13-19)12-18-6-8-22-9-7-18;3-2(4,5)1(6)7/h1-5,15H,6-14H2;(H,6,7)/t15-,17+;/m1./s1.
What are the key properties of (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 466.48 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(benzenesulfonyl)-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).