(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

C13H16FNO — CID 122493937

IUPAC(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESFc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCNC1
InChIInChI=1S/C13H16FNO/c14-11-1-2-12-9(7-11)4-6-16-13(12)10-3-5-15-8-10/h1-2,7,10,13,15H,3-6,8H2/t10-,13-/m1/s1
InChIKeyZBRYANYANGMGFY-ZWNOBZJWSA-N
MW221.27 g/mol
LogP2.05
Rot. Bonds1

About (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine

(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (PubChem CID 122493937) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
PubChem CID122493937
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
SMILESFc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCNC1
InChIInChI=1S/C13H16FNO/c14-11-1-2-12-9(7-11)4-6-16-13(12)10-3-5-15-8-10/h1-2,7,10,13,15H,3-6,8H2/t10-,13-/m1/s1
InChIKeyZBRYANYANGMGFY-ZWNOBZJWSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The IUPAC name of (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine (CID 122493937) is (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The canonical SMILES for (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is Fc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
The InChIKey is ZBRYANYANGMGFY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H16FNO/c14-11-1-2-12-9(7-11)4-6-16-13(12)10-3-5-15-8-10/h1-2,7,10,13,15H,3-6,8H2/t10-,13-/m1/s1.
What are the key properties of (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine?
(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine has a molecular weight of 221.27 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine is sourced from PubChem (CID 122493937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).