(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C14H16FNO2 — CID 141191728

IUPAC(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@H](CC2F)N1Cc1ccccc1
InChIInChI=1S/C14H16FNO2/c15-12-7-10-6-11(12)13(14(17)18)16(10)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11-,12?,13+/m1/s1
InChIKeyWEYIXLJRUYOASS-RFSNJIIUSA-N
MW249.28 g/mol
LogP2.07
Rot. Bonds3

About (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 141191728) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID141191728
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@H](CC2F)N1Cc1ccccc1
InChIInChI=1S/C14H16FNO2/c15-12-7-10-6-11(12)13(14(17)18)16(10)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11-,12?,13+/m1/s1
InChIKeyWEYIXLJRUYOASS-RFSNJIIUSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

N-Benzyl-L-proline
CID 728719
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
1-[(3-Fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3939326
1-Benzylpiperidine-2-carboxylic acid
CID 2841641
N-Benzyl-DL-proline
CID 562952
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161
1-Benzylpiperidine-2-carboxylic acid hydrochloride
CID 13090242
8-Benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
CID 22235596
1-Benzylpyrrolidine-2-carboxylic acid hydrochloride
CID 24213363
rac-(2R,5S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 26202186
1-Benzyl-L-proline hydrochloride
CID 57367734
(R)-1-Benzylpiperidine-2-carboxylic acid
CID 677407

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 141191728) is (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is O=C(O)[C@@H]1[C@@H]2C[C@H](CC2F)N1Cc1ccccc1.
What is the InChIKey of (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is WEYIXLJRUYOASS-RFSNJIIUSA-N. The full InChI is InChI=1S/C14H16FNO2/c15-12-7-10-6-11(12)13(14(17)18)16(10)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11-,12?,13+/m1/s1.
What are the key properties of (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 249.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-benzyl-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 141191728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).