1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one

C18H25FN2O3 — CID 142800651

IUPAC1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one
SMILESCC1NCCN(C(=O)CCC2(C)OCCO2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H25FN2O3/c1-13-17(14-4-3-5-15(19)12-14)21(9-8-20-13)16(22)6-7-18(2)23-10-11-24-18/h3-5,12-13,17,20H,6-11H2,1-2H3/t13?,17-/m1/s1
InChIKeyOFNGPSUOAILZEY-LRHAYUFXSA-N
MW336.41 g/mol
LogP2.23
Rot. Bonds4

About 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one

1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one (PubChem CID 142800651) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one
PubChem CID142800651
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one
SMILESCC1NCCN(C(=O)CCC2(C)OCCO2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H25FN2O3/c1-13-17(14-4-3-5-15(19)12-14)21(9-8-20-13)16(22)6-7-18(2)23-10-11-24-18/h3-5,12-13,17,20H,6-11H2,1-2H3/t13?,17-/m1/s1
InChIKeyOFNGPSUOAILZEY-LRHAYUFXSA-N
XLogP2.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one (CID 142800651) is 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one is CC1NCCN(C(=O)CCC2(C)OCCO2)[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one?
The InChIKey is OFNGPSUOAILZEY-LRHAYUFXSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-13-17(14-4-3-5-15(19)12-14)21(9-8-20-13)16(22)6-7-18(2)23-10-11-24-18/h3-5,12-13,17,20H,6-11H2,1-2H3/t13?,17-/m1/s1.
What are the key properties of 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one?
1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one has a molecular weight of 336.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-fluorophenyl)-3-methylpiperazin-1-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propan-1-one is sourced from PubChem (CID 142800651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).