(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C14H18FNO4S — CID 124825745

IUPAC(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2COC[C@@H]12
InChIInChI=1S/C14H18FNO4S/c1-2-20-14-7-16(13-9-19-8-12(13)14)21(17,18)11-5-3-4-10(15)6-11/h3-6,12-14H,2,7-9H2,1H3/t12-,13+,14-/m1/s1
InChIKeyFLPREXJGTZOPMM-HZSPNIEDSA-N
MW315.37 g/mol
LogP1.25
Rot. Bonds4

About (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 124825745) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID124825745
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2COC[C@@H]12
InChIInChI=1S/C14H18FNO4S/c1-2-20-14-7-16(13-9-19-8-12(13)14)21(17,18)11-5-3-4-10(15)6-11/h3-6,12-14H,2,7-9H2,1H3/t12-,13+,14-/m1/s1
InChIKeyFLPREXJGTZOPMM-HZSPNIEDSA-N
XLogP1.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3R,3aR,6aS)-1-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97459517
4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207758
ethyl 3-fluorobenzenesulfonate
CID 15066297
(3R,3aR,7aR)-1-(3-fluorophenyl)sulfonyl-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460283
[1-(3-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783770
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
1-[(1R,3aR,7aR)-5-(3-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
CID 98777307
5-(3-fluorophenyl)sulfonyl-2-thia-5-azabicyclo[2.2.1]heptane
CID 122273000
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781838
3-[[1-(3-fluorophenyl)sulfonylazetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 122275169

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 124825745) is (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is CCO[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2COC[C@@H]12.
What is the InChIKey of (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is FLPREXJGTZOPMM-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-20-14-7-16(13-9-19-8-12(13)14)21(17,18)11-5-3-4-10(15)6-11/h3-6,12-14H,2,7-9H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 315.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-ethoxy-1-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 124825745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).