1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid

C14H17FN2O3 — CID 170328788

IUPAC1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCC12CCC(C(O)c3ccncc3F)(CC1)N2C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-13-3-5-14(6-4-13,17(13)12(19)20)11(18)9-2-7-16-8-10(9)15/h2,7-8,11,18H,3-6H2,1H3,(H,19,20)
InChIKeyNOXAMQLWBTXTPN-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.32
Rot. Bonds2

About 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid

1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 170328788) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID170328788
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCC12CCC(C(O)c3ccncc3F)(CC1)N2C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-13-3-5-14(6-4-13,17(13)12(19)20)11(18)9-2-7-16-8-10(9)15/h2,7-8,11,18H,3-6H2,1H3,(H,19,20)
InChIKeyNOXAMQLWBTXTPN-UHFFFAOYSA-N
XLogP2.32
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid with MolForge

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Related Compounds

(3-fluoro-4-pyridinyl)-(1-methylcyclopentyl)methanol
CID 115834007
2-(3-fluoro-4-pyridinyl)-2-hydroxyacetic acid
CID 104737624
(3-fluoro-4-pyridinyl)-(1-morpholin-4-ylcyclopentyl)methanol
CID 104738059
(3-fluoro-4-pyridinyl)-(1-methylcyclopentyl)methanamine
CID 105038093
4-(3-fluoro-4-pyridinyl)-3,4-dihydroxybutanoic acid
CID 171877157
(3R)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405329
(3-fluoro-4-pyridinyl)-(1-methylcyclopropyl)methanone
CID 104737938
(3-fluoro-4-pyridinyl)-(2,2,5,5-tetramethyloxolan-3-yl)methanol
CID 114622719
1-(3-fluoro-4-pyridinyl)butane-1,2-diol
CID 103454633
1-cyclopropyl-2-(3-fluoro-4-pyridinyl)ethane-1,2-diol
CID 103456925
1-(3-fluoro-4-pyridinyl)-2-methylsulfonylethanol
CID 115834015
1-(3-fluoro-4-pyridinyl)ethanethiol
CID 89277032

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid (CID 170328788) is 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid is CC12CCC(C(O)c3ccncc3F)(CC1)N2C(=O)O.
What is the InChIKey of 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is NOXAMQLWBTXTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-13-3-5-14(6-4-13,17(13)12(19)20)11(18)9-2-7-16-8-10(9)15/h2,7-8,11,18H,3-6H2,1H3,(H,19,20).
What are the key properties of 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-pyridinyl)-hydroxymethyl]-4-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 170328788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).