(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid

C8H12FNO2 — CID 99943340

IUPAC(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@@H]2[C@@H]1CC[C@@H]2F
InChIInChI=1S/C8H12FNO2/c9-6-2-1-4-5(6)3-10-7(4)8(11)12/h4-7,10H,1-3H2,(H,11,12)/t4-,5+,6-,7+/m0/s1
InChIKeySDBDCXZGHJRRNP-BNHYGAARSA-N
MW173.19 g/mol
LogP0.41
Rot. Bonds1

About (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid

(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 99943340) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID99943340
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@@H]2[C@@H]1CC[C@@H]2F
InChIInChI=1S/C8H12FNO2/c9-6-2-1-4-5(6)3-10-7(4)8(11)12/h4-7,10H,1-3H2,(H,11,12)/t4-,5+,6-,7+/m0/s1
InChIKeySDBDCXZGHJRRNP-BNHYGAARSA-N
XLogP0.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 99943340) is (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)[C@@H]1NC[C@@H]2[C@@H]1CC[C@@H]2F.
What is the InChIKey of (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is SDBDCXZGHJRRNP-BNHYGAARSA-N. The full InChI is InChI=1S/C8H12FNO2/c9-6-2-1-4-5(6)3-10-7(4)8(11)12/h4-7,10H,1-3H2,(H,11,12)/t4-,5+,6-,7+/m0/s1.
What are the key properties of (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid?
(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 173.19 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 99943340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).