methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate

C23H28F2N2O6 — CID 123805842

IUPACmethyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(=O)CN1C(=O)CC(NC(=O)OC(C)(C)C)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C23H28F2N2O6/c1-23(2,3)33-22(31)26-18(14-6-5-12-7-16(24)17(25)9-15(12)14)10-20(29)27-11-13(28)8-19(27)21(30)32-4/h7,9,14,18-19H,5-6,8,10-11H2,1-4H3,(H,26,31)
InChIKeyFGBVXTNMVNMNMS-UHFFFAOYSA-N
MW466.48 g/mol
LogP2.62
Rot. Bonds5

About methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate

methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate (PubChem CID 123805842) has the molecular formula C23H28F2N2O6 and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate
PubChem CID123805842
Molecular FormulaC23H28F2N2O6
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Namemethyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(=O)CN1C(=O)CC(NC(=O)OC(C)(C)C)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C23H28F2N2O6/c1-23(2,3)33-22(31)26-18(14-6-5-12-7-16(24)17(25)9-15(12)14)10-20(29)27-11-13(28)8-19(27)21(30)32-4/h7,9,14,18-19H,5-6,8,10-11H2,1-4H3,(H,26,31)
InChIKeyFGBVXTNMVNMNMS-UHFFFAOYSA-N
XLogP2.62
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4-oxopyrrolidine-2-carboxamide
CID 123570125
tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 123876277
methyl (2S)-4-oxo-1-(3-sulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 131712511
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 123803790
tert-butyl N-[1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propyl]carbamate
CID 104856537
tert-butyl N-[(2S)-1-(5-fluoro-6-methyl-2,3-dihydroindol-1-yl)propan-2-yl]carbamate
CID 70159519
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 123942977
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate
CID 132537883

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate (CID 123805842) is methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate is COC(=O)C1CC(=O)CN1C(=O)CC(NC(=O)OC(C)(C)C)C1CCc2cc(F)c(F)cc21.
What is the InChIKey of methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate?
The InChIKey is FGBVXTNMVNMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O6/c1-23(2,3)33-22(31)26-18(14-6-5-12-7-16(24)17(25)9-15(12)14)10-20(29)27-11-13(28)8-19(27)21(30)32-4/h7,9,14,18-19H,5-6,8,10-11H2,1-4H3,(H,26,31).
What are the key properties of methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate?
methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate has a molecular weight of 466.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 123805842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).