(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H20FN3O5S — CID 122093217

IUPAC(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCNS(=O)(=O)c1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)ccc1F
InChIInChI=1S/C16H20FN3O5S/c1-18-26(24,25)13-7-11(4-5-12(13)17)19-15(23)20-8-10-3-2-6-16(10,9-20)14(21)22/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,19,23)(H,21,22)/t10-,16+/m0/s1
InChIKeyYUHHKTUJKXRGKE-MGPLVRAMSA-N
MW385.42 g/mol
LogP1.45
Rot. Bonds4

About (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122093217) has the molecular formula C16H20FN3O5S and a molecular weight of 385.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122093217
Molecular FormulaC16H20FN3O5S
Molecular Weight385.42 g/mol
Exact Mass385.11
IUPAC Name(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCNS(=O)(=O)c1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)ccc1F
InChIInChI=1S/C16H20FN3O5S/c1-18-26(24,25)13-7-11(4-5-12(13)17)19-15(23)20-8-10-3-2-6-16(10,9-20)14(21)22/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,19,23)(H,21,22)/t10-,16+/m0/s1
InChIKeyYUHHKTUJKXRGKE-MGPLVRAMSA-N
XLogP1.45
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(4-cyclopentyloxy-3-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085742
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aS,6aR)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078041
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681378

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122093217) is (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CNS(=O)(=O)c1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)ccc1F.
What is the InChIKey of (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YUHHKTUJKXRGKE-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H20FN3O5S/c1-18-26(24,25)13-7-11(4-5-12(13)17)19-15(23)20-8-10-3-2-6-16(10,9-20)14(21)22/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,19,23)(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122093217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).