4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid

C12H20FNO3 — CID 115055710

IUPAC4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid
SMILESO=C(O)C1(F)CCCN(C2CCOCC2)CC1
InChIInChI=1S/C12H20FNO3/c13-12(11(15)16)4-1-6-14(7-5-12)10-2-8-17-9-3-10/h10H,1-9H2,(H,15,16)
InChIKeyCSEKYWFVNGUMNS-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.44
Rot. Bonds2

About 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid

4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid (PubChem CID 115055710) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid
PubChem CID115055710
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid
SMILESO=C(O)C1(F)CCCN(C2CCOCC2)CC1
InChIInChI=1S/C12H20FNO3/c13-12(11(15)16)4-1-6-14(7-5-12)10-2-8-17-9-3-10/h10H,1-9H2,(H,15,16)
InChIKeyCSEKYWFVNGUMNS-UHFFFAOYSA-N
XLogP1.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-4-fluoroazepane-4-carboxylic acid
CID 115022243
1-cyclobutyl-3-fluoropiperidine-3-carboxylic acid
CID 115022244
3-ethyl-1-(oxan-4-yl)piperidine-3-carboxylic acid
CID 63936052
1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65080564
3-fluoro-1-(oxolane-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731713
4-methyl-1-(2-methyloxan-4-yl)piperidine-4-carboxylic acid
CID 65064613
4-hydroxy-1-piperidin-4-ylazepane-4-carboxylic acid
CID 115055711
4-(1-cyclopentylpiperidin-4-yl)morpholine;oxalic acid
CID 17369368
1-cycloheptyl-4-hydroxypiperidine-4-carboxylic acid
CID 115055583
1-cyclobutyl-4-(difluoromethyl)piperidine-4-carboxylic acid
CID 115039380
4-(oxepan-4-yl)morpholine
CID 131201603
1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
CID 65080671

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid?
The IUPAC name of 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid (CID 115055710) is 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid?
The canonical SMILES for 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid is O=C(O)C1(F)CCCN(C2CCOCC2)CC1.
What is the InChIKey of 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid?
The InChIKey is CSEKYWFVNGUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c13-12(11(15)16)4-1-6-14(7-5-12)10-2-8-17-9-3-10/h10H,1-9H2,(H,15,16).
What are the key properties of 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid?
4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid has a molecular weight of 245.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(oxan-4-yl)azepane-4-carboxylic acid is sourced from PubChem (CID 115055710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).