2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H19FO3 — CID 104792789

IUPAC2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CC2(C(=O)O)CC3CCC2C3)c1F
InChIInChI=1S/C16H19FO3/c1-20-13-4-2-3-11(14(13)17)9-16(15(18)19)8-10-5-6-12(16)7-10/h2-4,10,12H,5-9H2,1H3,(H,18,19)
InChIKeyBMEAEUMNMUWKHC-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.27
Rot. Bonds4

About 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 104792789) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID104792789
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CC2(C(=O)O)CC3CCC2C3)c1F
InChIInChI=1S/C16H19FO3/c1-20-13-4-2-3-11(14(13)17)9-16(15(18)19)8-10-5-6-12(16)7-10/h2-4,10,12H,5-9H2,1H3,(H,18,19)
InChIKeyBMEAEUMNMUWKHC-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluoro-3-methoxyphenyl)methyl]-2,5-dimethylcyclohexan-1-ol
CID 104793153
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]cyclopentan-1-ol
CID 113453697
4-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 104792990
3-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 104792796
1-[[1-(chloromethyl)cyclopropyl]methyl]-2-fluoro-3-methoxybenzene
CID 104795473
2-(imidazo[1,2-a]pyridin-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79422448
1-cyclopentyl-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 115800128
3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800224
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800338
4-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]cycloheptan-1-ol
CID 104793164
1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid
CID 146138199
cis-(1S,3R)-3-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146137048

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 104792789) is 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(CC2(C(=O)O)CC3CCC2C3)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BMEAEUMNMUWKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3/c1-20-13-4-2-3-11(14(13)17)9-16(15(18)19)8-10-5-6-12(16)7-10/h2-4,10,12H,5-9H2,1H3,(H,18,19).
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 278.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 104792789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).