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

C15H17BrN2O3 — CID 122073423

IUPAC(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccccc1Br)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17BrN2O3/c16-11-5-1-2-6-12(11)17-14(21)18-8-10-4-3-7-15(10,9-18)13(19)20/h1-2,5-6,10H,3-4,7-9H2,(H,17,21)(H,19,20)/t10-,15+/m0/s1
InChIKeyXUUZRHMSKYAZFZ-ZUZCIYMTSA-N
MW353.22 g/mol
LogP3.17
Rot. Bonds2

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

(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122073423) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122073423
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccccc1Br)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17BrN2O3/c16-11-5-1-2-6-12(11)17-14(21)18-8-10-4-3-7-15(10,9-18)13(19)20/h1-2,5-6,10H,3-4,7-9H2,(H,17,21)(H,19,20)/t10-,15+/m0/s1
InChIKeyXUUZRHMSKYAZFZ-ZUZCIYMTSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075163
(3aS,6aR)-2-[(2-bromo-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078574
(3aS,6aR)-2-[[2-[cyclopentyl(methyl)amino]phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086921
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[[2-(oxolan-3-yloxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086739
(3aS,6aR)-2-[(3-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3-bromo-4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093247

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122073423) is (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1ccccc1Br)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XUUZRHMSKYAZFZ-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-11-5-1-2-6-12(11)17-14(21)18-8-10-4-3-7-15(10,9-18)13(19)20/h1-2,5-6,10H,3-4,7-9H2,(H,17,21)(H,19,20)/t10-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 353.22 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122073423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).