2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid

C16H23FN2O2 — CID 77059007

IUPAC2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CNCC[C@H]1CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O2/c1-19(15-4-2-14(17)3-5-15)9-7-13-11-18-8-6-12(13)10-16(20)21/h2-5,12-13,18H,6-11H2,1H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyYCYZOYBYWIPOQK-STQMWFEESA-N
MW294.37 g/mol
LogP2.35
Rot. Bonds6

About 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 77059007) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID77059007
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CC[C@H]1CNCC[C@H]1CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O2/c1-19(15-4-2-14(17)3-5-15)9-7-13-11-18-8-6-12(13)10-16(20)21/h2-5,12-13,18H,6-11H2,1H3,(H,20,21)/t12-,13-/m0/s1
InChIKeyYCYZOYBYWIPOQK-STQMWFEESA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid (CID 77059007) is 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid is CN(CC[C@H]1CNCC[C@H]1CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is YCYZOYBYWIPOQK-STQMWFEESA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-19(15-4-2-14(17)3-5-15)9-7-13-11-18-8-6-12(13)10-16(20)21/h2-5,12-13,18H,6-11H2,1H3,(H,20,21)/t12-,13-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 294.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 77059007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).