tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

C28H33FN4O5 — CID 140933982

IUPACtert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCc1cc(F)cnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H33FN4O5/c1-17-14-20(29)15-30-24(17)33(21-8-7-13-32(16-21)26(36)37-27(2,3)4)25(35)19-11-9-18(10-12-19)22-23(34)28(5,6)38-31-22/h9-12,14-15,21H,7-8,13,16H2,1-6H3/t21-/m1/s1
InChIKeyYIYXHSAAPYJODH-OAQYLSRUSA-N
MW524.59 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 140933982) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID140933982
Molecular FormulaC28H33FN4O5
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Nametert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCc1cc(F)cnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H33FN4O5/c1-17-14-20(29)15-30-24(17)33(21-8-7-13-32(16-21)26(36)37-27(2,3)4)25(35)19-11-9-18(10-12-19)22-23(34)28(5,6)38-31-22/h9-12,14-15,21H,7-8,13,16H2,1-6H3/t21-/m1/s1
InChIKeyYIYXHSAAPYJODH-OAQYLSRUSA-N
XLogP4.66
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

US10292981, Example 107
CID 57330733
Tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300932
US10513514, Number 11
CID 140933916
US10513514, Number 7
CID 140933986
US10513514, Number 19
CID 140934029
Pcsk9-IN-31
CID 140933893
US10513514, Number 23
CID 140933898
US10513514, Number 10
CID 140933921
US10513514, Number 29
CID 140933926
US10513514, Number 9
CID 140933927
US10513514, Number 34
CID 140933967
US10513514, Number 28
CID 140933981

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (CID 140933982) is tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is Cc1cc(F)cnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is YIYXHSAAPYJODH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-17-14-20(29)15-30-24(17)33(21-8-7-13-32(16-21)26(36)37-27(2,3)4)25(35)19-11-9-18(10-12-19)22-23(34)28(5,6)38-31-22/h9-12,14-15,21H,7-8,13,16H2,1-6H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(5-fluoro-3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 140933982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).