2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

C21H29FN2O3 — CID 28959735

IUPAC2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C21H29FN2O3/c22-19-6-4-16(5-7-19)21(27)24-13-9-17(14-20(25)26)18(15-24)8-12-23-10-2-1-3-11-23/h4-7,17-18H,1-3,8-15H2,(H,25,26)/t17-,18-/m0/s1
InChIKeyOMOKDTLQZSYMAD-ROUUACIJSA-N
MW376.47 g/mol
LogP3.25
Rot. Bonds6

About 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959735) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959735
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCCCC1
InChIInChI=1S/C21H29FN2O3/c22-19-6-4-16(5-7-19)21(27)24-13-9-17(14-20(25)26)18(15-24)8-12-23-10-2-1-3-11-23/h4-7,17-18H,1-3,8-15H2,(H,25,26)/t17-,18-/m0/s1
InChIKeyOMOKDTLQZSYMAD-ROUUACIJSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959735) is 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CCN1CCCCC1.
What is the InChIKey of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is OMOKDTLQZSYMAD-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29FN2O3/c22-19-6-4-16(5-7-19)21(27)24-13-9-17(14-20(25)26)18(15-24)8-12-23-10-2-1-3-11-23/h4-7,17-18H,1-3,8-15H2,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 376.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-fluorobenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).