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

C19H22ClN3O4 — CID 122005442

IUPAC(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCN(c2cccc(Cl)c2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22ClN3O4/c20-13-4-1-5-14(9-13)23-8-6-15(16(23)24)21-18(27)22-10-12-3-2-7-19(12,11-22)17(25)26/h1,4-5,9,12,15H,2-3,6-8,10-11H2,(H,21,27)(H,25,26)/t12-,15?,19+/m0/s1
InChIKeyIAMPKUHXJURCMI-FALOPZJGSA-N
MW391.86 g/mol
LogP2.34
Rot. Bonds3

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

(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122005442) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122005442
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCN(c2cccc(Cl)c2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22ClN3O4/c20-13-4-1-5-14(9-13)23-8-6-15(16(23)24)21-18(27)22-10-12-3-2-7-19(12,11-22)17(25)26/h1,4-5,9,12,15H,2-3,6-8,10-11H2,(H,21,27)(H,25,26)/t12-,15?,19+/m0/s1
InChIKeyIAMPKUHXJURCMI-FALOPZJGSA-N
XLogP2.34
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122005442) is (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CCN(c2cccc(Cl)c2)C1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IAMPKUHXJURCMI-FALOPZJGSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c20-13-4-1-5-14(9-13)23-8-6-15(16(23)24)21-18(27)22-10-12-3-2-7-19(12,11-22)17(25)26/h1,4-5,9,12,15H,2-3,6-8,10-11H2,(H,21,27)(H,25,26)/t12-,15?,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122005442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).