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

C14H15BrFNO4S — CID 120679415

IUPAC(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cc(F)ccc1Br)C2
InChIInChI=1S/C14H15BrFNO4S/c15-11-4-3-10(16)6-12(11)22(20,21)17-7-9-2-1-5-14(9,8-17)13(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)/t9-,14+/m0/s1
InChIKeyKSTSZRPCMPUQHK-LKFCYVNXSA-N
MW392.25 g/mol
LogP2.46
Rot. Bonds3

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

(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679415) has the molecular formula C14H15BrFNO4S and a molecular weight of 392.25 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679415
Molecular FormulaC14H15BrFNO4S
Molecular Weight392.25 g/mol
Exact Mass390.99
IUPAC Name(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cc(F)ccc1Br)C2
InChIInChI=1S/C14H15BrFNO4S/c15-11-4-3-10(16)6-12(11)22(20,21)17-7-9-2-1-5-14(9,8-17)13(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)/t9-,14+/m0/s1
InChIKeyKSTSZRPCMPUQHK-LKFCYVNXSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-(5-chloro-2-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070881
(3aS,6aR)-2-(3-bromo-2-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679610
(3aS,6aR)-2-(2,6-dichloro-4-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070790
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070920
(3aS,6aR)-2-[(2-amino-5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679605
(3aS,6aR)-2-(3-chlorothiophen-2-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070931
(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679415) is (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cc(F)ccc1Br)C2.
What is the InChIKey of (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KSTSZRPCMPUQHK-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H15BrFNO4S/c15-11-4-3-10(16)6-12(11)22(20,21)17-7-9-2-1-5-14(9,8-17)13(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)/t9-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 2.46, 3 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-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).