(3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid

C15H20FN3O5 — CID 174223526

IUPAC(3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(F)c(COC[C@H]2CN(C(=O)O)CCN2)n1
InChIInChI=1S/C15H20FN3O5/c1-2-24-14(20)12-4-3-11(16)13(18-12)9-23-8-10-7-19(15(21)22)6-5-17-10/h3-4,10,17H,2,5-9H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeySJJHAJIIZYFFJZ-SNVBAGLBSA-N
MW341.34 g/mol
LogP0.87
Rot. Bonds6

About (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid

(3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid (PubChem CID 174223526) has the molecular formula C15H20FN3O5 and a molecular weight of 341.34 g/mol. Its IUPAC name is (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid
PubChem CID174223526
Molecular FormulaC15H20FN3O5
Molecular Weight341.34 g/mol
Exact Mass341.14
IUPAC Name(3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(F)c(COC[C@H]2CN(C(=O)O)CCN2)n1
InChIInChI=1S/C15H20FN3O5/c1-2-24-14(20)12-4-3-11(16)13(18-12)9-23-8-10-7-19(15(21)22)6-5-17-10/h3-4,10,17H,2,5-9H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeySJJHAJIIZYFFJZ-SNVBAGLBSA-N
XLogP0.87
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid (CID 174223526) is (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid is CCOC(=O)c1ccc(F)c(COC[C@H]2CN(C(=O)O)CCN2)n1.
What is the InChIKey of (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid?
The InChIKey is SJJHAJIIZYFFJZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20FN3O5/c1-2-24-14(20)12-4-3-11(16)13(18-12)9-23-8-10-7-19(15(21)22)6-5-17-10/h3-4,10,17H,2,5-9H2,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid?
(3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid has a molecular weight of 341.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6-ethoxycarbonyl-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174223526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).