2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid

C18H24FNO3 — CID 155953672

IUPAC2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)N1CCCC(OC2CCC2)CC1
InChIInChI=1S/C18H24FNO3/c19-14-8-6-13(7-9-14)17(18(21)22)20-11-2-5-16(10-12-20)23-15-3-1-4-15/h6-9,15-17H,1-5,10-12H2,(H,21,22)
InChIKeyCNTCIFUMJWYMTE-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.38
Rot. Bonds5

About 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid

2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid (PubChem CID 155953672) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid
PubChem CID155953672
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid
SMILESO=C(O)C(c1ccc(F)cc1)N1CCCC(OC2CCC2)CC1
InChIInChI=1S/C18H24FNO3/c19-14-8-6-13(7-9-14)17(18(21)22)20-11-2-5-16(10-12-20)23-15-3-1-4-15/h6-9,15-17H,1-5,10-12H2,(H,21,22)
InChIKeyCNTCIFUMJWYMTE-UHFFFAOYSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
(2S)-2-(4-fluorophenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 25418490
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
2-(4-fluorophenyl)-2-[4-(propylsulfonylamino)piperidin-1-yl]acetic acid
CID 136550246
2-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
CID 82345138
methyl (2S)-2-(4-ethoxypiperidin-1-yl)-2-(4-fluorophenyl)acetate
CID 95276178
2-(6-cyclopropyl-1,4-oxazepan-4-yl)-2-(4-fluorophenyl)acetic acid
CID 155956084
2-(3,5-difluorophenyl)-2-pyrrolidin-1-ylacetic acid
CID 106531817
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-(4-fluorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]acetic acid
CID 136550194

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
The IUPAC name of 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid (CID 155953672) is 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
The canonical SMILES for 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid is O=C(O)C(c1ccc(F)cc1)N1CCCC(OC2CCC2)CC1.
What is the InChIKey of 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
The InChIKey is CNTCIFUMJWYMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c19-14-8-6-13(7-9-14)17(18(21)22)20-11-2-5-16(10-12-20)23-15-3-1-4-15/h6-9,15-17H,1-5,10-12H2,(H,21,22).
What are the key properties of 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid?
2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid has a molecular weight of 321.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutyloxyazepan-1-yl)-2-(4-fluorophenyl)acetic acid is sourced from PubChem (CID 155953672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).