(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one

C21H25FN2O2 — CID 59651756

IUPAC(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one
SMILESCN[C@@H](CC(=O)N1CC(COc2ccccc2)C1)Cc1ccccc1F
InChIInChI=1S/C21H25FN2O2/c1-23-18(11-17-7-5-6-10-20(17)22)12-21(25)24-13-16(14-24)15-26-19-8-3-2-4-9-19/h2-10,16,18,23H,11-15H2,1H3/t18-/m1/s1
InChIKeyQQNAKKASBPPDIV-GOSISDBHSA-N
MW356.44 g/mol
LogP2.88
Rot. Bonds8

About (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one

(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one (PubChem CID 59651756) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one
PubChem CID59651756
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one
SMILESCN[C@@H](CC(=O)N1CC(COc2ccccc2)C1)Cc1ccccc1F
InChIInChI=1S/C21H25FN2O2/c1-23-18(11-17-7-5-6-10-20(17)22)12-21(25)24-13-16(14-24)15-26-19-8-3-2-4-9-19/h2-10,16,18,23H,11-15H2,1H3/t18-/m1/s1
InChIKeyQQNAKKASBPPDIV-GOSISDBHSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one?
The IUPAC name of (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one (CID 59651756) is (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one is CN[C@@H](CC(=O)N1CC(COc2ccccc2)C1)Cc1ccccc1F.
What is the InChIKey of (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one?
The InChIKey is QQNAKKASBPPDIV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-23-18(11-17-7-5-6-10-20(17)22)12-21(25)24-13-16(14-24)15-26-19-8-3-2-4-9-19/h2-10,16,18,23H,11-15H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one?
(3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one has a molecular weight of 356.44 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-fluorophenyl)-3-(methylamino)-1-[3-(phenoxymethyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 59651756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).