(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

C17H22FN3O4 — CID 26406829

IUPAC(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCO2)c(F)c1
InChIInChI=1S/C17H22FN3O4/c1-24-13-4-3-12(14(18)9-13)11-20-7-5-19-17(23)15(20)10-16(22)21-6-2-8-25-21/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNYSQSSBAXMZGSM-HNNXBMFYSA-N
MW351.38 g/mol
LogP0.69
Rot. Bonds5

About (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one

(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one (PubChem CID 26406829) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
PubChem CID26406829
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCO2)c(F)c1
InChIInChI=1S/C17H22FN3O4/c1-24-13-4-3-12(14(18)9-13)11-20-7-5-19-17(23)15(20)10-16(22)21-6-2-8-25-21/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNYSQSSBAXMZGSM-HNNXBMFYSA-N
XLogP0.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one (CID 26406829) is (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one is COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCCO2)c(F)c1.
What is the InChIKey of (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one?
The InChIKey is NYSQSSBAXMZGSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-24-13-4-3-12(14(18)9-13)11-20-7-5-19-17(23)15(20)10-16(22)21-6-2-8-25-21/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one?
(3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one has a molecular weight of 351.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 26406829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).