1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid

C14H18FNO4 — CID 101482131

IUPAC1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(F)=C1
InChIInChI=1S/C14H18FNO4/c1-20-13(19)16-8-5-10(11(15)9-16)14(12(17)18)6-3-2-4-7-14/h5,8-10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyIGSWENSLPAHQAR-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.04
Rot. Bonds2

About 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid

1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 101482131) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
PubChem CID101482131
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(F)=C1
InChIInChI=1S/C14H18FNO4/c1-20-13(19)16-8-5-10(11(15)9-16)14(12(17)18)6-3-2-4-7-14/h5,8-10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyIGSWENSLPAHQAR-UHFFFAOYSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid (CID 101482131) is 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid is COC(=O)N1C=CC(C2(C(=O)O)CCCCC2)C(F)=C1.
What is the InChIKey of 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IGSWENSLPAHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-20-13(19)16-8-5-10(11(15)9-16)14(12(17)18)6-3-2-4-7-14/h5,8-10H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid?
1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-methoxycarbonyl-4H-pyridin-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 101482131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).