(3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine

C14H19FN2O3S — CID 125255269

IUPAC(3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2COC[C@@H]12
InChIInChI=1S/C14H19FN2O3S/c1-16(2)13-7-17(14-9-20-8-12(13)14)21(18,19)11-5-3-4-10(15)6-11/h3-6,12-14H,7-9H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyNEWOVSKHILPQCA-MJBXVCDLSA-N
MW314.38 g/mol
LogP0.78
Rot. Bonds3

About (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine

(3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine (PubChem CID 125255269) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
PubChem CID125255269
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2COC[C@@H]12
InChIInChI=1S/C14H19FN2O3S/c1-16(2)13-7-17(14-9-20-8-12(13)14)21(18,19)11-5-3-4-10(15)6-11/h3-6,12-14H,7-9H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyNEWOVSKHILPQCA-MJBXVCDLSA-N
XLogP0.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The IUPAC name of (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine (CID 125255269) is (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine.
What is the SMILES notation for (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The canonical SMILES for (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine is CN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2COC[C@@H]12.
What is the InChIKey of (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The InChIKey is NEWOVSKHILPQCA-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-16(2)13-7-17(14-9-20-8-12(13)14)21(18,19)11-5-3-4-10(15)6-11/h3-6,12-14H,7-9H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
(3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine has a molecular weight of 314.38 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine is sourced from PubChem (CID 125255269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).