(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

C17H26Cl2FN3 — CID 154904520

IUPAC(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCl.Cl.NC1[C@@H]2CC[C@H]1CN(C1CCN(c3ccc(F)cc3)C1)C2
InChIInChI=1S/C17H24FN3.2ClH/c18-14-3-5-15(6-4-14)20-8-7-16(11-20)21-9-12-1-2-13(10-21)17(12)19;;/h3-6,12-13,16-17H,1-2,7-11,19H2;2*1H/t12-,13+,16?,17?;;
InChIKeyKLVFHWFBOAXESJ-XFRFICCASA-N
MW362.32 g/mol
LogP2.92
Rot. Bonds2

About (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride

(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (PubChem CID 154904520) has the molecular formula C17H26Cl2FN3 and a molecular weight of 362.32 g/mol. Its IUPAC name is (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
PubChem CID154904520
Molecular FormulaC17H26Cl2FN3
Molecular Weight362.32 g/mol
Exact Mass361.15
IUPAC Name(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride
SMILESCl.Cl.NC1[C@@H]2CC[C@H]1CN(C1CCN(c3ccc(F)cc3)C1)C2
InChIInChI=1S/C17H24FN3.2ClH/c18-14-3-5-15(6-4-14)20-8-7-16(11-20)21-9-12-1-2-13(10-21)17(12)19;;/h3-6,12-13,16-17H,1-2,7-11,19H2;2*1H/t12-,13+,16?,17?;;
InChIKeyKLVFHWFBOAXESJ-XFRFICCASA-N
XLogP2.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The IUPAC name of (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride (CID 154904520) is (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride.
What is the SMILES notation for (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The canonical SMILES for (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is Cl.Cl.NC1[C@@H]2CC[C@H]1CN(C1CCN(c3ccc(F)cc3)C1)C2.
What is the InChIKey of (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
The InChIKey is KLVFHWFBOAXESJ-XFRFICCASA-N. The full InChI is InChI=1S/C17H24FN3.2ClH/c18-14-3-5-15(6-4-14)20-8-7-16(11-20)21-9-12-1-2-13(10-21)17(12)19;;/h3-6,12-13,16-17H,1-2,7-11,19H2;2*1H/t12-,13+,16?,17?;;.
What are the key properties of (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride?
(1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride has a molecular weight of 362.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[1-(4-fluorophenyl)pyrrolidin-3-yl]-3-azabicyclo[3.2.1]octan-8-amine;dihydrochloride is sourced from PubChem (CID 154904520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).