(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid

C16H20FN3O2 — CID 146466239

IUPAC(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC(c1ccc(C#N)c(F)c1)N1C[C@H](C)N(C(=O)O)C[C@H]1C
InChIInChI=1S/C16H20FN3O2/c1-10-9-20(16(21)22)11(2)8-19(10)12(3)13-4-5-14(7-18)15(17)6-13/h4-6,10-12H,8-9H2,1-3H3,(H,21,22)/t10-,11+,12?/m1/s1
InChIKeySAPMTMYOKBYRGM-UBNQGINQSA-N
MW305.35 g/mol
LogP2.83
Rot. Bonds2

About (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 146466239) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID146466239
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESCC(c1ccc(C#N)c(F)c1)N1C[C@H](C)N(C(=O)O)C[C@H]1C
InChIInChI=1S/C16H20FN3O2/c1-10-9-20(16(21)22)11(2)8-19(10)12(3)13-4-5-14(7-18)15(17)6-13/h4-6,10-12H,8-9H2,1-3H3,(H,21,22)/t10-,11+,12?/m1/s1
InChIKeySAPMTMYOKBYRGM-UBNQGINQSA-N
XLogP2.83
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 146466239) is (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid is CC(c1ccc(C#N)c(F)c1)N1C[C@H](C)N(C(=O)O)C[C@H]1C.
What is the InChIKey of (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is SAPMTMYOKBYRGM-UBNQGINQSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-10-9-20(16(21)22)11(2)8-19(10)12(3)13-4-5-14(7-18)15(17)6-13/h4-6,10-12H,8-9H2,1-3H3,(H,21,22)/t10-,11+,12?/m1/s1.
What are the key properties of (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid?
(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146466239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).