4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid

C17H18ClFN2O4 — CID 68677087

IUPAC4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C#N)C1(c2cc(F)cc(Cl)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C17H18ClFN2O4/c1-2-25-15(22)14(10-20)17(3-5-21(6-4-17)16(23)24)11-7-12(18)9-13(19)8-11/h7-9,14H,2-6H2,1H3,(H,23,24)
InChIKeyWTXKJZFQECHHMZ-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.19
Rot. Bonds4

About 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid

4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid (PubChem CID 68677087) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
PubChem CID68677087
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C#N)C1(c2cc(F)cc(Cl)c2)CCN(C(=O)O)CC1
InChIInChI=1S/C17H18ClFN2O4/c1-2-25-15(22)14(10-20)17(3-5-21(6-4-17)16(23)24)11-7-12(18)9-13(19)8-11/h7-9,14H,2-6H2,1H3,(H,23,24)
InChIKeyWTXKJZFQECHHMZ-UHFFFAOYSA-N
XLogP3.19
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid (CID 68677087) is 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid is CCOC(=O)C(C#N)C1(c2cc(F)cc(Cl)c2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The InChIKey is WTXKJZFQECHHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-2-25-15(22)14(10-20)17(3-5-21(6-4-17)16(23)24)11-7-12(18)9-13(19)8-11/h7-9,14H,2-6H2,1H3,(H,23,24).
What are the key properties of 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid has a molecular weight of 368.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68677087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).