(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

C16H21FN2O — CID 124829236

IUPAC(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cncc(F)c1
InChIInChI=1S/C16H21FN2O/c1-10(11-7-12(17)9-18-8-11)19-14-13-3-6-20-15(13)16(14)4-2-5-16/h7-10,13-15,19H,2-6H2,1H3/t10-,13-,14+,15+/m0/s1
InChIKeyOGOYOIRALYDIKH-BSLXNSKLSA-N
MW276.35 g/mol
LogP2.83
Rot. Bonds3

About (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine

(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (PubChem CID 124829236) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
PubChem CID124829236
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
SMILESC[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cncc(F)c1
InChIInChI=1S/C16H21FN2O/c1-10(11-7-12(17)9-18-8-11)19-14-13-3-6-20-15(13)16(14)4-2-5-16/h7-10,13-15,19H,2-6H2,1H3/t10-,13-,14+,15+/m0/s1
InChIKeyOGOYOIRALYDIKH-BSLXNSKLSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The IUPAC name of (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine (CID 124829236) is (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cncc(F)c1.
What is the InChIKey of (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
The InChIKey is OGOYOIRALYDIKH-BSLXNSKLSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-10(11-7-12(17)9-18-8-11)19-14-13-3-6-20-15(13)16(14)4-2-5-16/h7-10,13-15,19H,2-6H2,1H3/t10-,13-,14+,15+/m0/s1.
What are the key properties of (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine?
(1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine has a molecular weight of 276.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine is sourced from PubChem (CID 124829236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).