(3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H25FN2O4 — CID 122005144

IUPAC(3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCC(CNC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Oc1ccccc1F
InChIInChI=1S/C19H25FN2O4/c1-2-14(26-16-8-4-3-7-15(16)20)10-21-18(25)22-11-13-6-5-9-19(13,12-22)17(23)24/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,21,25)(H,23,24)/t13-,14?,19+/m0/s1
InChIKeyHBIDISRHTMQLEK-FCKRREBMSA-N
MW364.42 g/mol
LogP2.88
Rot. Bonds6

About (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122005144) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122005144
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name(3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCC(CNC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Oc1ccccc1F
InChIInChI=1S/C19H25FN2O4/c1-2-14(26-16-8-4-3-7-15(16)20)10-21-18(25)22-11-13-6-5-9-19(13,12-22)17(23)24/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,21,25)(H,23,24)/t13-,14?,19+/m0/s1
InChIKeyHBIDISRHTMQLEK-FCKRREBMSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122005144) is (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCC(CNC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)Oc1ccccc1F.
What is the InChIKey of (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HBIDISRHTMQLEK-FCKRREBMSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-2-14(26-16-8-4-3-7-15(16)20)10-21-18(25)22-11-13-6-5-9-19(13,12-22)17(23)24/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H,21,25)(H,23,24)/t13-,14?,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2-fluorophenoxy)butylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).