methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

C21H22F2N2O3 — CID 25371171

IUPACmethyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C21H22F2N2O3/c1-25-17(21(27)28-2)11-15(19(25)14-9-6-10-16(22)18(14)23)20(26)24-12-13-7-4-3-5-8-13/h3-10,15,17,19H,11-12H2,1-2H3,(H,24,26)/t15-,17-,19-/m0/s1
InChIKeyKHWPTGDNDZTYHV-IEZWGBDMSA-N
MW388.41 g/mol
LogP2.82
Rot. Bonds5

About methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 25371171) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID25371171
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Namemethyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C21H22F2N2O3/c1-25-17(21(27)28-2)11-15(19(25)14-9-6-10-16(22)18(14)23)20(26)24-12-13-7-4-3-5-8-13/h3-10,15,17,19H,11-12H2,1-2H3,(H,24,26)/t15-,17-,19-/m0/s1
InChIKeyKHWPTGDNDZTYHV-IEZWGBDMSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-({[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]formamido}methyl)phenyl]acetate
CID 10226188
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 644581
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648847
1-Benzyl-5-ethyl-3-(2-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649253
1-Ethyl-3-(3-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 653820
1-Benzyl-3-(4-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217311
methyl (1S,3R,3aS,6aR)-5-ethyl-3-methyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892276
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892309
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-fluorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892444
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892450
methyl (1S,3R,3aS,6aR)-1-[[acetyl(ethyl)amino]methyl]-3,5-dibenzyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44247085
CID 44247087
CID 44247087

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate (CID 25371171) is methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](c2cccc(F)c2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is KHWPTGDNDZTYHV-IEZWGBDMSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-25-17(21(27)28-2)11-15(19(25)14-9-6-10-16(22)18(14)23)20(26)24-12-13-7-4-3-5-8-13/h3-10,15,17,19H,11-12H2,1-2H3,(H,24,26)/t15-,17-,19-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-(benzylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25371171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).