(3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine

C12H20FN — CID 167301258

IUPAC(3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine
SMILESCC[C@]12CCCN1[C@@H]1CCC[C@]1(F)C2
InChIInChI=1S/C12H20FN/c1-2-11-6-4-8-14(11)10-5-3-7-12(10,13)9-11/h10H,2-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyFPWWMAJBRNXCBU-UTUOFQBUSA-N
MW197.30 g/mol
LogP2.90
Rot. Bonds1

About (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine

(3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine (PubChem CID 167301258) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine.

Molecular Properties

Compound Name(3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine
PubChem CID167301258
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name(3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine
SMILESCC[C@]12CCCN1[C@@H]1CCC[C@]1(F)C2
InChIInChI=1S/C12H20FN/c1-2-11-6-4-8-14(11)10-5-3-7-12(10,13)9-11/h10H,2-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyFPWWMAJBRNXCBU-UTUOFQBUSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine?
The IUPAC name of (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine (CID 167301258) is (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine.
What is the SMILES notation for (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine?
The canonical SMILES for (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine is CC[C@]12CCCN1[C@@H]1CCC[C@]1(F)C2.
What is the InChIKey of (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine?
The InChIKey is FPWWMAJBRNXCBU-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H20FN/c1-2-11-6-4-8-14(11)10-5-3-7-12(10,13)9-11/h10H,2-9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine?
(3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine has a molecular weight of 197.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR,8aS)-7a-ethyl-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizine is sourced from PubChem (CID 167301258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).