(5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one

C17H23FN2O4 — CID 141159325

IUPAC(5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@H](C[C@H](O)N2CCN(c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C17H23FN2O4/c1-17(2)23-14(16(22)24-17)11-15(21)20-9-7-19(8-10-20)13-5-3-12(18)4-6-13/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyAIGHCTYFUFMQEF-GJZGRUSLSA-N
MW338.38 g/mol
LogP1.33
Rot. Bonds4

About (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 141159325) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID141159325
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name(5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@H](C[C@H](O)N2CCN(c3ccc(F)cc3)CC2)O1
InChIInChI=1S/C17H23FN2O4/c1-17(2)23-14(16(22)24-17)11-15(21)20-9-7-19(8-10-20)13-5-3-12(18)4-6-13/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyAIGHCTYFUFMQEF-GJZGRUSLSA-N
XLogP1.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one with MolForge

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]pentanoic acid
CID 63069456
(5R)-5-(2-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163955242
3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-amine
CID 79414716
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715
1-(4-aminopiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 119375838
N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 78698233
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
(1R,4R)-1-[(1R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90677113
(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one
CID 67448770
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylpropan-1-amine
CID 62425501

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 141159325) is (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one is CC1(C)OC(=O)[C@H](C[C@H](O)N2CCN(c3ccc(F)cc3)CC2)O1.
What is the InChIKey of (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is AIGHCTYFUFMQEF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2)23-14(16(22)24-17)11-15(21)20-9-7-19(8-10-20)13-5-3-12(18)4-6-13/h3-6,14-15,21H,7-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 338.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 141159325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).