1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C30H36F2N2O8 — CID 158120417

IUPAC1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC1C(F)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O.CCOC(=O)[C@@H]1C(C)C(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20FNO4.C14H16FNO4/c1-3-21-15(19)14-11(2)13(17)9-18(14)16(20)22-10-12-7-5-4-6-8-12;1-9-11(15)7-16(12(9)13(17)18)14(19)20-8-10-5-3-2-4-6-10/h4-8,11,13-14H,3,9-10H2,1-2H3;2-6,9,11-12H,7-8H2,1H3,(H,17,18)/t11?,13?,14-;9?,11?,12-/m00/s1
InChIKeyFRNPRMWAUOXPKG-VGDKTAFASA-N
MW590.62 g/mol
LogP4.61
Rot. Bonds7

About 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 158120417) has the molecular formula C30H36F2N2O8 and a molecular weight of 590.62 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID158120417
Molecular FormulaC30H36F2N2O8
Molecular Weight590.62 g/mol
Exact Mass590.24
IUPAC Name1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC1C(F)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O.CCOC(=O)[C@@H]1C(C)C(F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20FNO4.C14H16FNO4/c1-3-21-15(19)14-11(2)13(17)9-18(14)16(20)22-10-12-7-5-4-6-8-12;1-9-11(15)7-16(12(9)13(17)18)14(19)20-8-10-5-3-2-4-6-10/h4-8,11,13-14H,3,9-10H2,1-2H3;2-6,9,11-12H,7-8H2,1H3,(H,17,18)/t11?,13?,14-;9?,11?,12-/m00/s1
InChIKeyFRNPRMWAUOXPKG-VGDKTAFASA-N
XLogP4.61
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
2-O-benzyl 3-O-ethyl (3S,3aS,6aS)-6-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 10336686
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate;2-O-benzyl 3-O-ethyl (3R,3aR,6aS)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 154809480
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294444
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 158120417) is 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC1C(F)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O.CCOC(=O)[C@@H]1C(C)C(F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is FRNPRMWAUOXPKG-VGDKTAFASA-N. The full InChI is InChI=1S/C16H20FNO4.C14H16FNO4/c1-3-21-15(19)14-11(2)13(17)9-18(14)16(20)22-10-12-7-5-4-6-8-12;1-9-11(15)7-16(12(9)13(17)18)14(19)20-8-10-5-3-2-4-6-10/h4-8,11,13-14H,3,9-10H2,1-2H3;2-6,9,11-12H,7-8H2,1H3,(H,17,18)/t11?,13?,14-;9?,11?,12-/m00/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 590.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158120417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).