3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one

C14H19NO3 — CID 55189361

IUPAC3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
SMILESC[C@@H](O)c1cccc(OC2CCCCNC2=O)c1
InChIInChI=1S/C14H19NO3/c1-10(16)11-5-4-6-12(9-11)18-13-7-2-3-8-15-14(13)17/h4-6,9-10,13,16H,2-3,7-8H2,1H3,(H,15,17)/t10-,13?/m1/s1
InChIKeyFEUFSFILAGOKAW-VUUHIHSGSA-N
MW249.31 g/mol
LogP1.79
Rot. Bonds3

About 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one

3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one (PubChem CID 55189361) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
PubChem CID55189361
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
SMILESC[C@@H](O)c1cccc(OC2CCCCNC2=O)c1
InChIInChI=1S/C14H19NO3/c1-10(16)11-5-4-6-12(9-11)18-13-7-2-3-8-15-14(13)17/h4-6,9-10,13,16H,2-3,7-8H2,1H3,(H,15,17)/t10-,13?/m1/s1
InChIKeyFEUFSFILAGOKAW-VUUHIHSGSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one (CID 55189361) is 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one is C[C@@H](O)c1cccc(OC2CCCCNC2=O)c1.
What is the InChIKey of 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
The InChIKey is FEUFSFILAGOKAW-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(16)11-5-4-6-12(9-11)18-13-7-2-3-8-15-14(13)17/h4-6,9-10,13,16H,2-3,7-8H2,1H3,(H,15,17)/t10-,13?/m1/s1.
What are the key properties of 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one?
3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one is sourced from PubChem (CID 55189361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).