(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid

C15H21BrN2O2 — CID 124512123

IUPAC(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CCN([C@@H](C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-11(13-3-5-14(16)6-4-13)17-7-9-18(10-8-17)12(2)15(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyYPNKVAVPQDVVRU-NWDGAFQWSA-N
MW341.25 g/mol
LogP2.60
Rot. Bonds4

About (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid

(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 124512123) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid
PubChem CID124512123
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CCN([C@@H](C)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-11(13-3-5-14(16)6-4-13)17-7-9-18(10-8-17)12(2)15(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeyYPNKVAVPQDVVRU-NWDGAFQWSA-N
XLogP2.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
1-[1-(4-bromophenyl)ethyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175168204
1-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119894341
(3-aminocyclopentyl)-[4-[1-(4-bromophenyl)ethyl]piperazin-1-yl]methanone
CID 119894332
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317604
2-[4-(3,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 107971361
S-[1-[1-(4-bromophenyl)ethyl]azetidin-3-yl] ethanethioate
CID 86226755
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid (CID 124512123) is (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid is C[C@H](C(=O)O)N1CCN([C@@H](C)c2ccc(Br)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is YPNKVAVPQDVVRU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(13-3-5-14(16)6-4-13)17-7-9-18(10-8-17)12(2)15(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid?
(2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 341.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(1S)-1-(4-bromophenyl)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 124512123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).