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

C22H21N3O4 — CID 122079495

IUPAC(3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(Oc2cccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c2)cc1
InChIInChI=1S/C22H21N3O4/c23-12-15-6-8-18(9-7-15)29-19-5-1-4-17(11-19)24-21(28)25-13-16-3-2-10-22(16,14-25)20(26)27/h1,4-9,11,16H,2-3,10,13-14H2,(H,24,28)(H,26,27)/t16-,22+/m0/s1
InChIKeyCIAAXKBVCMLOLU-KSFYIVLOSA-N
MW391.43 g/mol
LogP4.07
Rot. Bonds4

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

(3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122079495) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122079495
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(Oc2cccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c2)cc1
InChIInChI=1S/C22H21N3O4/c23-12-15-6-8-18(9-7-15)29-19-5-1-4-17(11-19)24-21(28)25-13-16-3-2-10-22(16,14-25)20(26)27/h1,4-9,11,16H,2-3,10,13-14H2,(H,24,28)(H,26,27)/t16-,22+/m0/s1
InChIKeyCIAAXKBVCMLOLU-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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Related Compounds

(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077650
(3aS,6aR)-2-[(3-pyridin-2-yloxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085973
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-[[3-(2-methylsulfonylethoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078598
(3aS,6aR)-2-[(3-bromo-4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093247
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[2-oxo-2-(3-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681354
(3aS,6aR)-2-(3-pyridin-4-yloxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682107
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122079495) is (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#Cc1ccc(Oc2cccc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)c2)cc1.
What is the InChIKey of (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CIAAXKBVCMLOLU-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-12-15-6-8-18(9-7-15)29-19-5-1-4-17(11-19)24-21(28)25-13-16-3-2-10-22(16,14-25)20(26)27/h1,4-9,11,16H,2-3,10,13-14H2,(H,24,28)(H,26,27)/t16-,22+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-(4-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-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122079495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).