methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate

C22H28FN3O6 — CID 26321371

IUPACmethyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1
InChIInChI=1S/C22H28FN3O6/c1-31-15-3-4-16(23)14(11-15)13-22(7-5-18(27)25-22)8-6-19(28)26-10-9-24-21(30)17(26)12-20(29)32-2/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,24,30)(H,25,27)/t17-,22-/m0/s1
InChIKeyXMNZVDMMCQFVAT-JTSKRJEESA-N
MW449.48 g/mol
LogP0.70
Rot. Bonds8

About methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 26321371) has the molecular formula C22H28FN3O6 and a molecular weight of 449.48 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID26321371
Molecular FormulaC22H28FN3O6
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Namemethyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1
InChIInChI=1S/C22H28FN3O6/c1-31-15-3-4-16(23)14(11-15)13-22(7-5-18(27)25-22)8-6-19(28)26-10-9-24-21(30)17(26)12-20(29)32-2/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,24,30)(H,25,27)/t17-,22-/m0/s1
InChIKeyXMNZVDMMCQFVAT-JTSKRJEESA-N
XLogP0.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2S)-1-[3-[(2R)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate
CID 26321367
ethyl 2-[1-[3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperidin-2-yl]acetate
CID 45233964
(5S)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]pyrrolidin-2-one
CID 42501088
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 126462141
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 28809376
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 125159587
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-(4-pyridin-3-yloxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 42438377
N-(2,3-dihydro-1H-inden-2-yl)-3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42238379
(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42210699
(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 74588759
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate (CID 26321371) is methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC[C@]1(Cc2cc(OC)ccc2F)CCC(=O)N1.
What is the InChIKey of methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is XMNZVDMMCQFVAT-JTSKRJEESA-N. The full InChI is InChI=1S/C22H28FN3O6/c1-31-15-3-4-16(23)14(11-15)13-22(7-5-18(27)25-22)8-6-19(28)26-10-9-24-21(30)17(26)12-20(29)32-2/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,24,30)(H,25,27)/t17-,22-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 449.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 26321371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).