3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid

C20H22N2O3 — CID 2050859

IUPAC3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
SMILESC[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H22N2O3/c1-15(16-6-3-2-4-7-16)21-10-12-22(13-11-21)19(23)17-8-5-9-18(14-17)20(24)25/h2-9,14-15H,10-13H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyZLFKXTWEKJMMLI-HNNXBMFYSA-N
MW338.41 g/mol
LogP2.90
Rot. Bonds4

About 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid

3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid (PubChem CID 2050859) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
PubChem CID2050859
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
SMILESC[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H22N2O3/c1-15(16-6-3-2-4-7-16)21-10-12-22(13-11-21)19(23)17-8-5-9-18(14-17)20(24)25/h2-9,14-15H,10-13H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyZLFKXTWEKJMMLI-HNNXBMFYSA-N
XLogP2.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95785638
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119894463
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
(3-methylphenyl)-[4-[(1R)-1-pyridin-4-ylethyl]-1,4-diazepan-1-yl]methanone
CID 95621591
(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903343
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid (CID 2050859) is 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid is C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is ZLFKXTWEKJMMLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15(16-6-3-2-4-7-16)21-10-12-22(13-11-21)19(23)17-8-5-9-18(14-17)20(24)25/h2-9,14-15H,10-13H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid?
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 2050859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).