1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride

C14H28FNO — CID 172577537

IUPAC1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride
SMILESCC.CC(=O)N1CC2CCC[C@]2(C(C)C)C1.F
InChIInChI=1S/C12H21NO.C2H6.FH/c1-9(2)12-6-4-5-11(12)7-13(8-12)10(3)14;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H/t11?,12-;;/m1../s1
InChIKeyXRADMFMDGFRRQN-GZLBOCEFSA-N
MW245.38 g/mol
LogP3.47
Rot. Bonds1

About 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride

1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride (PubChem CID 172577537) has the molecular formula C14H28FNO and a molecular weight of 245.38 g/mol. Its IUPAC name is 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride.

Molecular Properties

Compound Name1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride
PubChem CID172577537
Molecular FormulaC14H28FNO
Molecular Weight245.38 g/mol
Exact Mass245.22
IUPAC Name1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride
SMILESCC.CC(=O)N1CC2CCC[C@]2(C(C)C)C1.F
InChIInChI=1S/C12H21NO.C2H6.FH/c1-9(2)12-6-4-5-11(12)7-13(8-12)10(3)14;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H/t11?,12-;;/m1../s1
InChIKeyXRADMFMDGFRRQN-GZLBOCEFSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride?
The IUPAC name of 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride (CID 172577537) is 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride.
What is the SMILES notation for 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride?
The canonical SMILES for 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride is CC.CC(=O)N1CC2CCC[C@]2(C(C)C)C1.F.
What is the InChIKey of 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride?
The InChIKey is XRADMFMDGFRRQN-GZLBOCEFSA-N. The full InChI is InChI=1S/C12H21NO.C2H6.FH/c1-9(2)12-6-4-5-11(12)7-13(8-12)10(3)14;1-2;/h9,11H,4-8H2,1-3H3;1-2H3;1H/t11?,12-;;/m1../s1.
What are the key properties of 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride?
1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride has a molecular weight of 245.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR)-3a-propan-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;ethane;hydrofluoride is sourced from PubChem (CID 172577537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).