2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate

C21H30FN3O3 — CID 25313351

IUPAC2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
SMILESCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H30FN3O3/c1-16(26)25-9-7-17(14-21(27)28)18(15-25)6-8-23-10-12-24(13-11-23)20-4-2-19(22)3-5-20/h2-5,17-18H,6-15H2,1H3,(H,27,28)/t17-,18-/m0/s1
InChIKeyUVDQTGYCTUCDMH-ROUUACIJSA-N
MW391.49 g/mol
LogP-0.45
Rot. Bonds6

About 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate

2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate (PubChem CID 25313351) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
PubChem CID25313351
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
SMILESCC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H30FN3O3/c1-16(26)25-9-7-17(14-21(27)28)18(15-25)6-8-23-10-12-24(13-11-23)20-4-2-19(22)3-5-20/h2-5,17-18H,6-15H2,1H3,(H,27,28)/t17-,18-/m0/s1
InChIKeyUVDQTGYCTUCDMH-ROUUACIJSA-N
XLogP-0.45
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
CID 28959966
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185127
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
1-[3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126893118
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959913
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 7162005
4-[4-(3-methoxypropyl)piperazin-4-ium-1-yl]benzoate
CID 28801107
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate (CID 25313351) is 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate is CC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
The InChIKey is UVDQTGYCTUCDMH-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-16(26)25-9-7-17(14-21(27)28)18(15-25)6-8-23-10-12-24(13-11-23)20-4-2-19(22)3-5-20/h2-5,17-18H,6-15H2,1H3,(H,27,28)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate has a molecular weight of 391.49 g/mol, XLogP of -0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 25313351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).