(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

C15H15FN2O6S — CID 122070920

IUPAC(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
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cc3oc(=O)[nH]c3cc1F)C2
InChIInChI=1S/C15H15FN2O6S/c16-9-4-10-11(24-14(21)17-10)5-12(9)25(22,23)18-6-8-2-1-3-15(8,7-18)13(19)20/h4-5,8H,1-3,6-7H2,(H,17,21)(H,19,20)/t8-,15+/m0/s1
InChIKeyUVKRTXGNLVBNKL-VXJOIVPMSA-N
MW370.36 g/mol
LogP1.14
Rot. Bonds3

About (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

(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 (PubChem CID 122070920) has the molecular formula C15H15FN2O6S and a molecular weight of 370.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122070920
Molecular FormulaC15H15FN2O6S
Molecular Weight370.36 g/mol
Exact Mass370.06
IUPAC Name(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
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cc3oc(=O)[nH]c3cc1F)C2
InChIInChI=1S/C15H15FN2O6S/c16-9-4-10-11(24-14(21)17-10)5-12(9)25(22,23)18-6-8-2-1-3-15(8,7-18)13(19)20/h4-5,8H,1-3,6-7H2,(H,17,21)(H,19,20)/t8-,15+/m0/s1
InChIKeyUVKRTXGNLVBNKL-VXJOIVPMSA-N
XLogP1.14
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679415
(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-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(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-bromo-2-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679610
(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-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679300
(3aS,6aR)-2-(3-chlorothiophen-2-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070931

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1cc3oc(=O)[nH]c3cc1F)C2.
What is the InChIKey of (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?
The InChIKey is UVKRTXGNLVBNKL-VXJOIVPMSA-N. The full InChI is InChI=1S/C15H15FN2O6S/c16-9-4-10-11(24-14(21)17-10)5-12(9)25(22,23)18-6-8-2-1-3-15(8,7-18)13(19)20/h4-5,8H,1-3,6-7H2,(H,17,21)(H,19,20)/t8-,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122070920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).