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

C15H18BrNO4S — CID 122070785

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

IUPAC(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)Cc1cccc(Br)c1)C2
InChIInChI=1S/C15H18BrNO4S/c16-13-5-1-3-11(7-13)9-22(20,21)17-8-12-4-2-6-15(12,10-17)14(18)19/h1,3,5,7,12H,2,4,6,8-10H2,(H,18,19)/t12-,15+/m0/s1
InChIKeyATOGRDMTBNZDAX-SWLSCSKDSA-N
MW388.28 g/mol
LogP2.47
Rot. Bonds4

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

(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122070785) has the molecular formula C15H18BrNO4S and a molecular weight of 388.28 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122070785
Molecular FormulaC15H18BrNO4S
Molecular Weight388.28 g/mol
Exact Mass387.01
IUPAC Name(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)Cc1cccc(Br)c1)C2
InChIInChI=1S/C15H18BrNO4S/c16-13-5-1-3-11(7-13)9-22(20,21)17-8-12-4-2-6-15(12,10-17)14(18)19/h1,3,5,7,12H,2,4,6,8-10H2,(H,18,19)/t12-,15+/m0/s1
InChIKeyATOGRDMTBNZDAX-SWLSCSKDSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122070785) is (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)Cc1cccc(Br)c1)C2.
What is the InChIKey of (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ATOGRDMTBNZDAX-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H18BrNO4S/c16-13-5-1-3-11(7-13)9-22(20,21)17-8-12-4-2-6-15(12,10-17)14(18)19/h1,3,5,7,12H,2,4,6,8-10H2,(H,18,19)/t12-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 388.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(3-bromophenyl)methylsulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122070785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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