ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate

C13H24FNO3 — CID 79366738

IUPACethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
SMILESCCCN1CCCC(O)(C(F)C(=O)OCC)CC1
InChIInChI=1S/C13H24FNO3/c1-3-8-15-9-5-6-13(17,7-10-15)11(14)12(16)18-4-2/h11,17H,3-10H2,1-2H3
InChIKeyBOWLIPLOXMHZTG-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.51
Rot. Bonds5

About ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate

ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate (PubChem CID 79366738) has the molecular formula C13H24FNO3 and a molecular weight of 261.34 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
PubChem CID79366738
Molecular FormulaC13H24FNO3
Molecular Weight261.34 g/mol
Exact Mass261.17
IUPAC Nameethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
SMILESCCCN1CCCC(O)(C(F)C(=O)OCC)CC1
InChIInChI=1S/C13H24FNO3/c1-3-8-15-9-5-6-13(17,7-10-15)11(14)12(16)18-4-2/h11,17H,3-10H2,1-2H3
InChIKeyBOWLIPLOXMHZTG-UHFFFAOYSA-N
XLogP1.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
CID 79366817
ethyl 2-fluoro-2-(1-hydroxycyclobutyl)acetate
CID 79366198
ethyl 2-fluoro-2-(1-hydroxycycloheptyl)acetate
CID 79366378
2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
CID 65076967
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
CID 83042795
ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
CID 65076013
methyl 2-(4-hydroxy-1-propylpiperidin-4-yl)butanoate
CID 62394199
2-(4-hydroxy-1-propylazepan-4-yl)pentanenitrile
CID 79415753
ethyl 2-fluoro-2-(1-hydroxy-3-methylcyclobutyl)acetate
CID 103564898
ethyl 2-(1-propyl-4-pyrrolidin-1-ylpiperidin-4-yl)acetate
CID 64526459
ethyl 2-(cyclopropylamino)-4-(4,4-dimethylazepan-1-yl)butanoate
CID 65282142
tetrakis(carbonofluoridic acid);tetrakis(1-propylpyrrolidine)
CID 173154701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate (CID 79366738) is ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate is CCCN1CCCC(O)(C(F)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate?
The InChIKey is BOWLIPLOXMHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO3/c1-3-8-15-9-5-6-13(17,7-10-15)11(14)12(16)18-4-2/h11,17H,3-10H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate?
ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate has a molecular weight of 261.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate is sourced from PubChem (CID 79366738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).