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

C11H13F4NO3 — CID 120682356

IUPAC(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C(F)(F)C(F)F
InChIInChI=1S/C11H13F4NO3/c12-7(13)11(14,15)8(17)16-4-6-2-1-3-10(6,5-16)9(18)19/h6-7H,1-5H2,(H,18,19)/t6-,10+/m0/s1
InChIKeyZEDMWRMDWYMZDX-QUBYGPBYSA-N
MW283.22 g/mol
LogP1.60
Rot. Bonds3

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

(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682356) has the molecular formula C11H13F4NO3 and a molecular weight of 283.22 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682356
Molecular FormulaC11H13F4NO3
Molecular Weight283.22 g/mol
Exact Mass283.08
IUPAC Name(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C(F)(F)C(F)F
InChIInChI=1S/C11H13F4NO3/c12-7(13)11(14,15)8(17)16-4-6-2-1-3-10(6,5-16)9(18)19/h6-7H,1-5H2,(H,18,19)/t6-,10+/m0/s1
InChIKeyZEDMWRMDWYMZDX-QUBYGPBYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682757
(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682979
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
(3aS,6aR)-2-(1-methylcyclopentanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682511
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683278
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136
(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682336
(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683857
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(3-tert-butylcyclobutyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015426
(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682356) is (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C(F)(F)C(F)F.
What is the InChIKey of (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ZEDMWRMDWYMZDX-QUBYGPBYSA-N. The full InChI is InChI=1S/C11H13F4NO3/c12-7(13)11(14,15)8(17)16-4-6-2-1-3-10(6,5-16)9(18)19/h6-7H,1-5H2,(H,18,19)/t6-,10+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 283.22 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).