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

C15H15BrN2O2 — CID 122063453

IUPAC(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C15H15BrN2O2/c16-12-6-10(7-17)3-4-13(12)18-8-11-2-1-5-15(11,9-18)14(19)20/h3-4,6,11H,1-2,5,8-9H2,(H,19,20)/t11-,15+/m0/s1
InChIKeyLTWUUAGXUQVUHZ-XHDPSFHLSA-N
MW335.20 g/mol
LogP3.01
Rot. Bonds2

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

(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063453) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063453
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C15H15BrN2O2/c16-12-6-10(7-17)3-4-13(12)18-8-11-2-1-5-15(11,9-18)14(19)20/h3-4,6,11H,1-2,5,8-9H2,(H,19,20)/t11-,15+/m0/s1
InChIKeyLTWUUAGXUQVUHZ-XHDPSFHLSA-N
XLogP3.01
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450125
methyl 2-(2-bromo-4-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450045
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-(4-cyano-3-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063085
1-(2-bromo-4-cyanophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982996
(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-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
3-bromo-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 79018528
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 66632299
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063453) is (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(Br)c1.
What is the InChIKey of (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is LTWUUAGXUQVUHZ-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-12-6-10(7-17)3-4-13(12)18-8-11-2-1-5-15(11,9-18)14(19)20/h3-4,6,11H,1-2,5,8-9H2,(H,19,20)/t11-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 335.20 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).