(1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

C15H21FN2 — CID 70814112

IUPAC(1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESFC1CCN(C2C=CC([C@@]34CNC[C@@H]3C4)=CC2)C1
InChIInChI=1S/C15H21FN2/c16-13-5-6-18(9-13)14-3-1-11(2-4-14)15-7-12(15)8-17-10-15/h1-3,12-14,17H,4-10H2/t12-,13?,14?,15+/m0/s1
InChIKeyGXXBJYZIZZZCFH-VXGQWTEUSA-N
MW248.34 g/mol
LogP1.89
Rot. Bonds2

About (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70814112) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID70814112
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name(1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
SMILESFC1CCN(C2C=CC([C@@]34CNC[C@@H]3C4)=CC2)C1
InChIInChI=1S/C15H21FN2/c16-13-5-6-18(9-13)14-3-1-11(2-4-14)15-7-12(15)8-17-10-15/h1-3,12-14,17H,4-10H2/t12-,13?,14?,15+/m0/s1
InChIKeyGXXBJYZIZZZCFH-VXGQWTEUSA-N
XLogP1.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane (CID 70814112) is (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is FC1CCN(C2C=CC([C@@]34CNC[C@@H]3C4)=CC2)C1.
What is the InChIKey of (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is GXXBJYZIZZZCFH-VXGQWTEUSA-N. The full InChI is InChI=1S/C15H21FN2/c16-13-5-6-18(9-13)14-3-1-11(2-4-14)15-7-12(15)8-17-10-15/h1-3,12-14,17H,4-10H2/t12-,13?,14?,15+/m0/s1.
What are the key properties of (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 248.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70814112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).