2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone

C18H26FN3O2 — CID 124755707

IUPAC2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone
SMILESCN(C)[C@H]1CCN(CC(=O)N2CC(OCc3cccc(F)c3)C2)C1
InChIInChI=1S/C18H26FN3O2/c1-20(2)16-6-7-21(9-16)12-18(23)22-10-17(11-22)24-13-14-4-3-5-15(19)8-14/h3-5,8,16-17H,6-7,9-13H2,1-2H3/t16-/m0/s1
InChIKeyQZRNXFFERAAMGP-INIZCTEOSA-N
MW335.42 g/mol
LogP1.19
Rot. Bonds6

About 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone (PubChem CID 124755707) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone
PubChem CID124755707
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone
SMILESCN(C)[C@H]1CCN(CC(=O)N2CC(OCc3cccc(F)c3)C2)C1
InChIInChI=1S/C18H26FN3O2/c1-20(2)16-6-7-21(9-16)12-18(23)22-10-17(11-22)24-13-14-4-3-5-15(19)8-14/h3-5,8,16-17H,6-7,9-13H2,1-2H3/t16-/m0/s1
InChIKeyQZRNXFFERAAMGP-INIZCTEOSA-N
XLogP1.19
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone (CID 124755707) is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone is CN(C)[C@H]1CCN(CC(=O)N2CC(OCc3cccc(F)c3)C2)C1.
What is the InChIKey of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
The InChIKey is QZRNXFFERAAMGP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-20(2)16-6-7-21(9-16)12-18(23)22-10-17(11-22)24-13-14-4-3-5-15(19)8-14/h3-5,8,16-17H,6-7,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone?
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone has a molecular weight of 335.42 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]ethanone is sourced from PubChem (CID 124755707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).