4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid

C18H25FN2O4 — CID 69121361

IUPAC4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CNCC1(Cc2ccc(F)cc2)CCN(C(=O)O)CC1
InChIInChI=1S/C18H25FN2O4/c1-2-25-16(22)12-20-13-18(7-9-21(10-8-18)17(23)24)11-14-3-5-15(19)6-4-14/h3-6,20H,2,7-13H2,1H3,(H,23,24)
InChIKeyCCSGAKUDWYDGAD-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.28
Rot. Bonds7

About 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid

4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid (PubChem CID 69121361) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
PubChem CID69121361
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)CNCC1(Cc2ccc(F)cc2)CCN(C(=O)O)CC1
InChIInChI=1S/C18H25FN2O4/c1-2-25-16(22)12-20-13-18(7-9-21(10-8-18)17(23)24)11-14-3-5-15(19)6-4-14/h3-6,20H,2,7-13H2,1H3,(H,23,24)
InChIKeyCCSGAKUDWYDGAD-UHFFFAOYSA-N
XLogP2.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid (CID 69121361) is 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid is CCOC(=O)CNCC1(Cc2ccc(F)cc2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid?
The InChIKey is CCSGAKUDWYDGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-2-25-16(22)12-20-13-18(7-9-21(10-8-18)17(23)24)11-14-3-5-15(19)6-4-14/h3-6,20H,2,7-13H2,1H3,(H,23,24).
What are the key properties of 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid?
4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxy-2-oxoethyl)amino]methyl]-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).