methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate

C22H27FN2O5 — CID 42164510

IUPACmethyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C22H27FN2O5/c1-24(14-20(28)30-2)18(26)12-22(16-10-6-7-11-17(16)23)13-19(27)25(21(22)29)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3/t22-/m1/s1
InChIKeyIBJNBZBNCILSMU-JOCHJYFZSA-N
MW418.47 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate

methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate (PubChem CID 42164510) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
PubChem CID42164510
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Namemethyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C22H27FN2O5/c1-24(14-20(28)30-2)18(26)12-22(16-10-6-7-11-17(16)23)13-19(27)25(21(22)29)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3/t22-/m1/s1
InChIKeyIBJNBZBNCILSMU-JOCHJYFZSA-N
XLogP2.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 45181307
N-butyl-2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 125162818
2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 126462518
2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-methylacetamide
CID 26332977
2-[(3R)-1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 26274678
N-benzyl-2-[(3S)-1-cyclopentyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)acetamide
CID 26278688
2-[(3S)-1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylacetamide
CID 42461529
2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]acetamide
CID 42189960
2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 118756108
2-[(3S)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]-N-methylacetamide
CID 26351202
2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 42500376
2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
CID 45192834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate (CID 42164510) is methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate is COC(=O)CN(C)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate?
The InChIKey is IBJNBZBNCILSMU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-24(14-20(28)30-2)18(26)12-22(16-10-6-7-11-17(16)23)13-19(27)25(21(22)29)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate?
methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate has a molecular weight of 418.47 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3R)-1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]-methylamino]acetate is sourced from PubChem (CID 42164510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).