(2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid

C20H24FN3O2 — CID 68627627

IUPAC(2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid
SMILESNCc1ccc(F)c(-c2cccc(CC[C@H]3CNCCN3C(=O)O)c2)c1
InChIInChI=1S/C20H24FN3O2/c21-19-7-5-15(12-22)11-18(19)16-3-1-2-14(10-16)4-6-17-13-23-8-9-24(17)20(25)26/h1-3,5,7,10-11,17,23H,4,6,8-9,12-13,22H2,(H,25,26)/t17-/m0/s1
InChIKeyKEAKHHVJRSGTBH-KRWDZBQOSA-N
MW357.43 g/mol
LogP2.84
Rot. Bonds5

About (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid

(2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 68627627) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid
PubChem CID68627627
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid
SMILESNCc1ccc(F)c(-c2cccc(CC[C@H]3CNCCN3C(=O)O)c2)c1
InChIInChI=1S/C20H24FN3O2/c21-19-7-5-15(12-22)11-18(19)16-3-1-2-14(10-16)4-6-17-13-23-8-9-24(17)20(25)26/h1-3,5,7,10-11,17,23H,4,6,8-9,12-13,22H2,(H,25,26)/t17-/m0/s1
InChIKeyKEAKHHVJRSGTBH-KRWDZBQOSA-N
XLogP2.84
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid (CID 68627627) is (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid is NCc1ccc(F)c(-c2cccc(CC[C@H]3CNCCN3C(=O)O)c2)c1.
What is the InChIKey of (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is KEAKHHVJRSGTBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24FN3O2/c21-19-7-5-15(12-22)11-18(19)16-3-1-2-14(10-16)4-6-17-13-23-8-9-24(17)20(25)26/h1-3,5,7,10-11,17,23H,4,6,8-9,12-13,22H2,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid?
(2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68627627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).