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

C22H21N3O4 — CID 122077650

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C22H21N3O4/c23-12-15-4-1-2-6-19(15)29-18-9-7-17(8-10-18)24-21(28)25-13-16-5-3-11-22(16,14-25)20(26)27/h1-2,4,6-10,16H,3,5,11,13-14H2,(H,24,28)(H,26,27)/t16-,22+/m0/s1
InChIKeyFVGHUTWWOPFIMO-KSFYIVLOSA-N
MW391.43 g/mol
LogP4.07
Rot. Bonds4

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

(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122077650) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122077650
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccccc1Oc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C22H21N3O4/c23-12-15-4-1-2-6-19(15)29-18-9-7-17(8-10-18)24-21(28)25-13-16-5-3-11-22(16,14-25)20(26)27/h1-2,4,6-10,16H,3,5,11,13-14H2,(H,24,28)(H,26,27)/t16-,22+/m0/s1
InChIKeyFVGHUTWWOPFIMO-KSFYIVLOSA-N
XLogP4.07
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122077650) is (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#Cc1ccccc1Oc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FVGHUTWWOPFIMO-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-12-15-4-1-2-6-19(15)29-18-9-7-17(8-10-18)24-21(28)25-13-16-5-3-11-22(16,14-25)20(26)27/h1-2,4,6-10,16H,3,5,11,13-14H2,(H,24,28)(H,26,27)/t16-,22+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122077650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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