4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate

C16H22N2O3 — CID 2050836

IUPAC4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
SMILESC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C16H22N2O3/c1-13(14-5-3-2-4-6-14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h2-6,13H,7-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBLTLBSUWWKNZEQ-ZDUSSCGKSA-N
MW290.36 g/mol
LogP-1.00
Rot. Bonds5

About 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate

4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate (PubChem CID 2050836) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate.

Molecular Properties

Compound Name4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
PubChem CID2050836
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
SMILESC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C16H22N2O3/c1-13(14-5-3-2-4-6-14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h2-6,13H,7-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBLTLBSUWWKNZEQ-ZDUSSCGKSA-N
XLogP-1.00
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate with MolForge

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Related Compounds

[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 7145137
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8843202
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
CID 2051404
N-[4-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]sulfanylphenyl]acetamide
CID 8819642
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
CID 9379307
2-oxo-2-[4-[(1R)-1-(4-propan-2-ylphenyl)ethyl]piperazin-4-ium-1-yl]acetate
CID 2050979
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate
CID 7682068
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate?
The IUPAC name of 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate (CID 2050836) is 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate.
What is the SMILES notation for 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate?
The canonical SMILES for 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate is C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)CCC(=O)[O-])CC1.
What is the InChIKey of 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate?
The InChIKey is BLTLBSUWWKNZEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13(14-5-3-2-4-6-14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h2-6,13H,7-12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate?
4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate has a molecular weight of 290.36 g/mol, XLogP of -1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate is sourced from PubChem (CID 2050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).