4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid

C21H23FN2O5 — CID 67083138

IUPAC4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(OCc2ccc(C3CCN(C(=O)O)CC3)cn2)cc1F
InChIInChI=1S/C21H23FN2O5/c1-2-28-20(25)18-6-5-17(11-19(18)22)29-13-16-4-3-15(12-23-16)14-7-9-24(10-8-14)21(26)27/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,26,27)
InChIKeyGFDRBZQSNLPIKC-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.83
Rot. Bonds6

About 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid

4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 67083138) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
PubChem CID67083138
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(OCc2ccc(C3CCN(C(=O)O)CC3)cn2)cc1F
InChIInChI=1S/C21H23FN2O5/c1-2-28-20(25)18-6-5-17(11-19(18)22)29-13-16-4-3-15(12-23-16)14-7-9-24(10-8-14)21(26)27/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,26,27)
InChIKeyGFDRBZQSNLPIKC-UHFFFAOYSA-N
XLogP3.83
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid (CID 67083138) is 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid is CCOC(=O)c1ccc(OCc2ccc(C3CCN(C(=O)O)CC3)cn2)cc1F.
What is the InChIKey of 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
The InChIKey is GFDRBZQSNLPIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-2-28-20(25)18-6-5-17(11-19(18)22)29-13-16-4-3-15(12-23-16)14-7-9-24(10-8-14)21(26)27/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,26,27).
What are the key properties of 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid?
4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-ethoxycarbonyl-3-fluorophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67083138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).