(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C15H18FNO2 — CID 18656995

IUPAC(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CC[C@@H]1[C@@H](C(=O)O)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C15H18FNO2/c1-17-11-6-7-13(17)14(15(18)19)12(8-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3,(H,18,19)/t11?,12-,13-,14+/m1/s1
InChIKeyUAVJURKSCUOSRS-CPIKKWJDSA-N
MW263.31 g/mol
LogP2.48
Rot. Bonds2

About (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 18656995) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID18656995
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CC[C@@H]1[C@@H](C(=O)O)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C15H18FNO2/c1-17-11-6-7-13(17)14(15(18)19)12(8-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3,(H,18,19)/t11?,12-,13-,14+/m1/s1
InChIKeyUAVJURKSCUOSRS-CPIKKWJDSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456
1-[(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 67843567
1-[3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 19006316
(1R,2R,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 67732305
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
CID 68961064
(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11695292
(3R,5R)-2,3-bis(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 46878025
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 91199321
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 18656995) is (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1C2CC[C@@H]1[C@@H](C(=O)O)[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is UAVJURKSCUOSRS-CPIKKWJDSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-17-11-6-7-13(17)14(15(18)19)12(8-11)9-2-4-10(16)5-3-9/h2-5,11-14H,6-8H2,1H3,(H,18,19)/t11?,12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 263.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 18656995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).