1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate

C24H30FNO10 — CID 102258663

IUPAC1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FNO10/c1-23(2,3)36-22(31)26-15(16(18(27)32-4)19(28)33-5)12-24(20(29)34-6,21(30)35-7)17(26)13-8-10-14(25)11-9-13/h8-11,15-17H,12H2,1-7H3/t15-,17-/m1/s1
InChIKeyHGSGDSHQCTZGRM-NVXWUHKLSA-N
MW511.50 g/mol
LogP2.17
Rot. Bonds6

About 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate

1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate (PubChem CID 102258663) has the molecular formula C24H30FNO10 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate
PubChem CID102258663
Molecular FormulaC24H30FNO10
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Name1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FNO10/c1-23(2,3)36-22(31)26-15(16(18(27)32-4)19(28)33-5)12-24(20(29)34-6,21(30)35-7)17(26)13-8-10-14(25)11-9-13/h8-11,15-17H,12H2,1-7H3/t15-,17-/m1/s1
InChIKeyHGSGDSHQCTZGRM-NVXWUHKLSA-N
XLogP2.17
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
methyl (1R)-1-[(S)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 24175305
dimethyl 2-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102503067
dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 102503069
3-O'-ethyl 3-O-methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-3,3-dicarboxylate
CID 135002097
3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
CID 135003603
dimethyl 2-fluoro-2-[(S)-(3-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 154713408
dimethyl 2-fluoro-2-[(S)-(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 154713409
methyl (3R,5S)-1-(2-bromoethyl)-5-(4-fluorophenyl)-2-oxo-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 168330347
tert-butyl (2R,3R)-3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-phenylpyrrolidine-1-carboxylate
CID 177850259
methyl (1S)-1-[(3-fluorophenyl)-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 16759033
3(S)-(3-Fluorophenyl)-3-[2-oxo-3-(4-oxo-pentyl)-pyrrolidin-1-yl]-propionic acid ethyl ester
CID 15453761

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate (CID 102258663) is 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate is COC(=O)C(C(=O)OC)[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccc(F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate?
The InChIKey is HGSGDSHQCTZGRM-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H30FNO10/c1-23(2,3)36-22(31)26-15(16(18(27)32-4)19(28)33-5)12-24(20(29)34-6,21(30)35-7)17(26)13-8-10-14(25)11-9-13/h8-11,15-17H,12H2,1-7H3/t15-,17-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate?
1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate has a molecular weight of 511.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O,3-O'-dimethyl (2R,5R)-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-(4-fluorophenyl)pyrrolidine-1,3,3-tricarboxylate is sourced from PubChem (CID 102258663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).