methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate

C27H32F2N2O6 — CID 58992788

IUPACmethyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc(F)c(COC[C@H]2CCC(=O)N2C(=O)OC(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C27H32F2N2O6/c1-15(2)23-22(25(33)35-6)21(16-7-9-17(28)10-8-16)19(24(29)30-23)14-36-13-18-11-12-20(32)31(18)26(34)37-27(3,4)5/h7-10,15,18H,11-14H2,1-6H3/t18-/m1/s1
InChIKeyIOCPVNIRHGLBGQ-GOSISDBHSA-N
MW518.56 g/mol
LogP5.38
Rot. Bonds7

About methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate

methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 58992788) has the molecular formula C27H32F2N2O6 and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate
PubChem CID58992788
Molecular FormulaC27H32F2N2O6
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Namemethyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc(F)c(COC[C@H]2CCC(=O)N2C(=O)OC(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C27H32F2N2O6/c1-15(2)23-22(25(33)35-6)21(16-7-9-17(28)10-8-16)19(24(29)30-23)14-36-13-18-11-12-20(32)31(18)26(34)37-27(3,4)5/h7-10,15,18H,11-14H2,1-6H3/t18-/m1/s1
InChIKeyIOCPVNIRHGLBGQ-GOSISDBHSA-N
XLogP5.38
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate
CID 69310281
methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
CID 160798702
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
CID 91185816
methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 24865513

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate (CID 58992788) is methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate is COC(=O)c1c(C(C)C)nc(F)c(COC[C@H]2CCC(=O)N2C(=O)OC(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is IOCPVNIRHGLBGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32F2N2O6/c1-15(2)23-22(25(33)35-6)21(16-7-9-17(28)10-8-16)19(24(29)30-23)14-36-13-18-11-12-20(32)31(18)26(34)37-27(3,4)5/h7-10,15,18H,11-14H2,1-6H3/t18-/m1/s1.
What are the key properties of methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate?
methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-4-(4-fluorophenyl)-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-2-yl]methoxymethyl]-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 58992788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).