1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid

C14H15FO4 — CID 117419382

IUPAC1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)ccc3c2COCO3)CCCC1
InChIInChI=1S/C14H15FO4/c15-10-3-4-11-9(7-18-8-19-11)12(10)14(13(16)17)5-1-2-6-14/h3-4H,1-2,5-8H2,(H,16,17)
InChIKeyPZWRKQFMVWEGRD-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.59
Rot. Bonds2

About 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid

1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid (PubChem CID 117419382) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid
PubChem CID117419382
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)ccc3c2COCO3)CCCC1
InChIInChI=1S/C14H15FO4/c15-10-3-4-11-9(7-18-8-19-11)12(10)14(13(16)17)5-1-2-6-14/h3-4H,1-2,5-8H2,(H,16,17)
InChIKeyPZWRKQFMVWEGRD-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)cyclohexane-1-carboxylic acid
CID 117414944
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
1-[1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopropyl]ethanamine
CID 117346754
1-[(6-fluoro-4H-1,3-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117321540
1-(5-hydroxy-1,3-dihydro-2-benzofuran-4-yl)cyclopentane-1-carboxylic acid
CID 117373233
1-(6-fluoro-2,3-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117388633
4-(6-fluoro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117352753
1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
CID 117454296
1-(2,6-difluoro-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393652
1-(3-fluoro-6-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117348923

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid (CID 117419382) is 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2c(F)ccc3c2COCO3)CCCC1.
What is the InChIKey of 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid?
The InChIKey is PZWRKQFMVWEGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c15-10-3-4-11-9(7-18-8-19-11)12(10)14(13(16)17)5-1-2-6-14/h3-4H,1-2,5-8H2,(H,16,17).
What are the key properties of 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid?
1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117419382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).