4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid

C14H18FNO4 — CID 138809934

IUPAC4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(CCOc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO4/c15-12-1-3-13(4-2-12)20-8-6-16-5-7-19-10-11(9-16)14(17)18/h1-4,11H,5-10H2,(H,17,18)
InChIKeyJLJFPFNGICLSEV-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.24
Rot. Bonds5

About 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid

4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 138809934) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID138809934
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(CCOc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO4/c15-12-1-3-13(4-2-12)20-8-6-16-5-7-19-10-11(9-16)14(17)18/h1-4,11H,5-10H2,(H,17,18)
InChIKeyJLJFPFNGICLSEV-UHFFFAOYSA-N
XLogP1.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-fluorophenoxy)butanoyl]morpholine-3-carboxylic acid
CID 119216664
2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
CID 155503784
4-[2-[2-(4-fluorophenoxy)ethoxy]ethyl]morpholine
CID 30983916
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
methyl 1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxylate
CID 60645154
N-(2-aminoethyl)-1-[2-(4-fluorophenoxy)ethyl]piperidine-3-carboxamide
CID 119916756
N-(2-aminoethyl)-1-[2-(4-fluorophenoxy)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119916755
1-[2-(4-fluorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 134055069
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445
3-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]propanoic acid
CID 62217888
[4-[2-(4-fluorophenoxy)ethyl]-1-(pyridine-4-carbonyl)piperazin-2-yl]-morpholin-4-ylmethanone
CID 24733123
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid (CID 138809934) is 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid is O=C(O)C1COCCN(CCOc2ccc(F)cc2)C1.
What is the InChIKey of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is JLJFPFNGICLSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c15-12-1-3-13(4-2-12)20-8-6-16-5-7-19-10-11(9-16)14(17)18/h1-4,11H,5-10H2,(H,17,18).
What are the key properties of 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid?
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138809934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).