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

C28H33FN4O5 — CID 140934029

IUPACtert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H33FN4O5/c1-17-9-7-13-30-24(17)33(19-10-8-14-32(16-19)26(36)37-27(2,3)4)25(35)20-12-11-18(15-21(20)29)22-23(34)28(5,6)38-31-22/h7,9,11-13,15,19H,8,10,14,16H2,1-6H3/t19-/m1/s1
InChIKeyVAOGCQYNLYIUDD-LJQANCHMSA-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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 140934029) 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)-2-fluorobenzoyl]-(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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID140934029
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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H33FN4O5/c1-17-9-7-13-30-24(17)33(19-10-8-14-32(16-19)26(36)37-27(2,3)4)25(35)20-12-11-18(15-21(20)29)22-23(34)28(5,6)38-31-22/h7,9,11-13,15,19H,8,10,14,16H2,1-6H3/t19-/m1/s1
InChIKeyVAOGCQYNLYIUDD-LJQANCHMSA-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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 118300932
CID 57330621
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CID 67515941
CID 67515941
CID 67516546
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CID 67515485
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CID 140933916
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluorobenzoyl]-(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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate (CID 140934029) is tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluorobenzoyl]-(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)-2-fluorobenzoyl]-(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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is Cc1cccnc1N(C(=O)c1ccc(C2=NOC(C)(C)C2=O)cc1F)[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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is VAOGCQYNLYIUDD-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-17-9-7-13-30-24(17)33(19-10-8-14-32(16-19)26(36)37-27(2,3)4)25(35)20-12-11-18(15-21(20)29)22-23(34)28(5,6)38-31-22/h7,9,11-13,15,19H,8,10,14,16H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-fluorobenzoyl]-(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)-2-fluorobenzoyl]-(3-methyl-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 140934029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).