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

C20H29FN2O3 — CID 38026427

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C20H29FN2O3/c1-3-22(4-2)11-9-17-14-23(12-10-16(17)13-19(24)25)20(26)15-5-7-18(21)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyZQOGLFDRDXDRBU-IRXDYDNUSA-N
MW364.46 g/mol
LogP3.11
Rot. Bonds8

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

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 38026427) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
PubChem CID38026427
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C20H29FN2O3/c1-3-22(4-2)11-9-17-14-23(12-10-16(17)13-19(24)25)20(26)15-5-7-18(21)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyZQOGLFDRDXDRBU-IRXDYDNUSA-N
XLogP3.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid (CID 38026427) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is ZQOGLFDRDXDRBU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-3-22(4-2)11-9-17-14-23(12-10-16(17)13-19(24)25)20(26)15-5-7-18(21)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 364.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 38026427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).