1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate

C22H25F2N3O6 — CID 154585117

IUPAC1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H25F2N3O6/c1-22(2,3)32-21(30)27-8-7-16(14(11-27)20(29)31-4)25-19(28)17-10-18(33-26-17)13-6-5-12(23)9-15(13)24/h5-6,9-10,14,16H,7-8,11H2,1-4H3,(H,25,28)/t14-,16+/m1/s1
InChIKeyJQVBNZLKVTWKAQ-ZBFHGGJFSA-N
MW465.45 g/mol
LogP3.15
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate (PubChem CID 154585117) has the molecular formula C22H25F2N3O6 and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate
PubChem CID154585117
Molecular FormulaC22H25F2N3O6
Molecular Weight465.45 g/mol
Exact Mass465.17
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H25F2N3O6/c1-22(2,3)32-21(30)27-8-7-16(14(11-27)20(29)31-4)25-19(28)17-10-18(33-26-17)13-6-5-12(23)9-15(13)24/h5-6,9-10,14,16H,7-8,11H2,1-4H3,(H,25,28)/t14-,16+/m1/s1
InChIKeyJQVBNZLKVTWKAQ-ZBFHGGJFSA-N
XLogP3.15
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[methyl(2-phenylethyl)carbamoyl]piperidine-1-carboxylate
CID 134209932
tert-butyl (3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-3-[[(1R)-1-(1-oxidopyridin-1-ium-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 150292251
methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
methyl 4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 174948884
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
(3R,4R)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-[(1S,2R)-2-methylcyclopentyl]piperidine-3-carboxylic acid
CID 151912713
tert-butyl (3S,4S)-4-[[5-(2,4-difluorophenyl)-1,3-oxazole-2-carbonyl]amino]-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidine-1-carboxylate
CID 134211564
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134211654
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676410
5-(2,4-difluorophenyl)-N-[(3R,4R)-3-(dimethylcarbamoyl)-1-[(1S,2R)-2-ethylcyclopentyl]piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 138676313
1-O-tert-butyl 3-O-methyl 4-(methylamino)piperidine-1,3-dicarboxylate
CID 83866843

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate (CID 154585117) is 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate?
The InChIKey is JQVBNZLKVTWKAQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H25F2N3O6/c1-22(2,3)32-21(30)27-8-7-16(14(11-27)20(29)31-4)25-19(28)17-10-18(33-26-17)13-6-5-12(23)9-15(13)24/h5-6,9-10,14,16H,7-8,11H2,1-4H3,(H,25,28)/t14-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate has a molecular weight of 465.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 154585117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).