diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate

C24H30FNO7 — CID 135062877

IUPACdiethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C1(F)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C24H30FNO7/c1-7-31-19(28)23(20(29)32-8-2)16(15-12-10-9-11-13-15)24(23,25)18(27)26-17(14(3)4)22(5,6)33-21(26)30/h9-14,16-17H,7-8H2,1-6H3/t16?,17-,24?/m0/s1
InChIKeyGHTHKMIYZHOULT-COYMHYPVSA-N
MW463.50 g/mol
LogP3.39
Rot. Bonds7

About diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate

diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate (PubChem CID 135062877) has the molecular formula C24H30FNO7 and a molecular weight of 463.50 g/mol. Its IUPAC name is diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
PubChem CID135062877
Molecular FormulaC24H30FNO7
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Namediethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C1(F)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C24H30FNO7/c1-7-31-19(28)23(20(29)32-8-2)16(15-12-10-9-11-13-15)24(23,25)18(27)26-17(14(3)4)22(5,6)33-21(26)30/h9-14,16-17H,7-8H2,1-6H3/t16?,17-,24?/m0/s1
InChIKeyGHTHKMIYZHOULT-COYMHYPVSA-N
XLogP3.39
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (2S,3R)-2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
CID 134846219
cis-diethyl (2R,3R)-2-fluoro-2-(morpholine-4-carbonyl)-3-phenylcyclopropane-1,1-dicarboxylate
CID 134846223
methyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-1-phenylcyclopropane-1-carboxylate
CID 135062847
diethyl (2R)-2-fluoro-2-(morpholine-4-carbonyl)-3-phenylcyclopropane-1,1-dicarboxylate
CID 135063309
ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260129
tert-butyl (3S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4,4-dimethylpentanoate
CID 10715374
Tert-butyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-YL]-4-oxobutanoate
CID 15381149
tert-butyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 54111956
tert-butyl (R)-4-((R)-4-benzyl-2-oxooxazolidin-3-yl)-3-cyclopentyl-4-oxobutanoate
CID 140424665
Diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822494
(2S,4R)-di-tert-butyl 4-(4-fluoro-2-methylbenzyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 67009143
3-Tert-butyl-3-[(4-fluoro-2-methylphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidine-1-carboxylic acid
CID 67009144

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate (CID 135062877) is diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C1(F)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate?
The InChIKey is GHTHKMIYZHOULT-COYMHYPVSA-N. The full InChI is InChI=1S/C24H30FNO7/c1-7-31-19(28)23(20(29)32-8-2)16(15-12-10-9-11-13-15)24(23,25)18(27)26-17(14(3)4)22(5,6)33-21(26)30/h9-14,16-17H,7-8H2,1-6H3/t16?,17-,24?/m0/s1.
What are the key properties of diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate?
diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate has a molecular weight of 463.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135062877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).