(3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine

C12H20FN — CID 167301362

IUPAC(3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine
SMILESCC[C@@]12C[C@@H](F)CN1[C@@H]1CCC[C@@H]1C2
InChIInChI=1S/C12H20FN/c1-2-12-6-9-4-3-5-11(9)14(12)8-10(13)7-12/h9-11H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyRWUVMWLWXCJWPI-DDHJBXDOSA-N
MW197.30 g/mol
LogP2.75
Rot. Bonds1

About (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine

(3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine (PubChem CID 167301362) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine.

Molecular Properties

Compound Name(3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine
PubChem CID167301362
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name(3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine
SMILESCC[C@@]12C[C@@H](F)CN1[C@@H]1CCC[C@@H]1C2
InChIInChI=1S/C12H20FN/c1-2-12-6-9-4-3-5-11(9)14(12)8-10(13)7-12/h9-11H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKeyRWUVMWLWXCJWPI-DDHJBXDOSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
The IUPAC name of (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine (CID 167301362) is (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine.
What is the SMILES notation for (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
The canonical SMILES for (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine is CC[C@@]12C[C@@H](F)CN1[C@@H]1CCC[C@@H]1C2.
What is the InChIKey of (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
The InChIKey is RWUVMWLWXCJWPI-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H20FN/c1-2-12-6-9-4-3-5-11(9)14(12)8-10(13)7-12/h9-11H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
(3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine has a molecular weight of 197.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR,8aR)-7a-ethyl-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine is sourced from PubChem (CID 167301362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).