5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one

C20H21FN2O2 — CID 90054344

IUPAC5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CC3CN(C[C@@H](F)Cc4ccccc4)C3)ccc2o1
InChIInChI=1S/C20H21FN2O2/c21-17(9-14-4-2-1-3-5-14)13-23-11-16(12-23)8-15-6-7-19-18(10-15)22-20(24)25-19/h1-7,10,16-17H,8-9,11-13H2,(H,22,24)/t17-/m0/s1
InChIKeySUBLIYAUDMUEDL-KRWDZBQOSA-N
MW340.40 g/mol
LogP3.18
Rot. Bonds6

About 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one

5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 90054344) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID90054344
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(CC3CN(C[C@@H](F)Cc4ccccc4)C3)ccc2o1
InChIInChI=1S/C20H21FN2O2/c21-17(9-14-4-2-1-3-5-14)13-23-11-16(12-23)8-15-6-7-19-18(10-15)22-20(24)25-19/h1-7,10,16-17H,8-9,11-13H2,(H,22,24)/t17-/m0/s1
InChIKeySUBLIYAUDMUEDL-KRWDZBQOSA-N
XLogP3.18
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 90054344) is 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(CC3CN(C[C@@H](F)Cc4ccccc4)C3)ccc2o1.
What is the InChIKey of 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is SUBLIYAUDMUEDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17(9-14-4-2-1-3-5-14)13-23-11-16(12-23)8-15-6-7-19-18(10-15)22-20(24)25-19/h1-7,10,16-17H,8-9,11-13H2,(H,22,24)/t17-/m0/s1.
What are the key properties of 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one?
5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2S)-2-fluoro-3-phenylpropyl]azetidin-3-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90054344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).