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

C11H16F3NO2 — CID 120680045

IUPAC(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(CCC(F)(F)F)C2
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)4-5-15-6-8-2-1-3-10(8,7-15)9(16)17/h8H,1-7H2,(H,16,17)/t8-,10+/m0/s1
InChIKeyLZDDHAMTUHXZBC-WCBMZHEXSA-N
MW251.25 g/mol
LogP2.13
Rot. Bonds3

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

(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680045) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680045
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(CCC(F)(F)F)C2
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)4-5-15-6-8-2-1-3-10(8,7-15)9(16)17/h8H,1-7H2,(H,16,17)/t8-,10+/m0/s1
InChIKeyLZDDHAMTUHXZBC-WCBMZHEXSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680045) is (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(CCC(F)(F)F)C2.
What is the InChIKey of (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is LZDDHAMTUHXZBC-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)4-5-15-6-8-2-1-3-10(8,7-15)9(16)17/h8H,1-7H2,(H,16,17)/t8-,10+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3,3,3-trifluoropropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).