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

C27H31FN4O5 — CID 140933960

IUPACtert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2ncccc2F)C1
InChIInChI=1S/C27H31FN4O5/c1-26(2,3)36-25(35)31-15-7-8-19(16-31)32(23-20(28)9-6-14-29-23)24(34)18-12-10-17(11-13-18)21-22(33)27(4,5)37-30-21/h6,9-14,19H,7-8,15-16H2,1-5H3/t19-/m1/s1
InChIKeyBMDKFZAFIKSHGS-LJQANCHMSA-N
MW510.57 g/mol
LogP4.35
Rot. Bonds4

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

tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 140933960) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-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]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID140933960
Molecular FormulaC27H31FN4O5
Molecular Weight510.57 g/mol
Exact Mass510.23
IUPAC Nametert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2ncccc2F)C1
InChIInChI=1S/C27H31FN4O5/c1-26(2,3)36-25(35)31-15-7-8-19(16-31)32(23-20(28)9-6-14-29-23)24(34)18-12-10-17(11-13-18)21-22(33)27(4,5)37-30-21/h6,9-14,19H,7-8,15-16H2,1-5H3/t19-/m1/s1
InChIKeyBMDKFZAFIKSHGS-LJQANCHMSA-N
XLogP4.35
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.35
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]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(5-(5-(5,5-Dimethyl-4-oxo-4,5-dihydroisoxazol-3-yl)-2-methylphenyl)pyrazine-2-yl)-2,6-difluorobenzamide
CID 57330317
US10292981, Example 4
CID 57330319
N-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 57330320
US10292981, Example 114
CID 67515995
US10292981, Example 67
CID 69675936
US10292981, Example 107
CID 57330733
Tert-butyl 4-[cyclopropyl-[4-[6-(dimethylamino)-3-pyridinyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300932
N-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2,4-difluorobenzamide
CID 57330621
N-[5-[3-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 67515941
N-(5-(5-(5,5-dimethyl-4-oxo-4,5-dihydroisoxazol-3-yl)-2-methylphenyl)pyrazin-2-yl)isonicotinamide
CID 67516546
N-[5-[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 67517156
N-[5-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]-2-fluorobenzamide
CID 89763666

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]-(3-fluoro-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]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate (CID 140933960) is tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-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]-(3-fluoro-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]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(C3=NOC(C)(C)C3=O)cc2)c2ncccc2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is BMDKFZAFIKSHGS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31FN4O5/c1-26(2,3)36-25(35)31-15-7-8-19(16-31)32(23-20(28)9-6-14-29-23)24(34)18-12-10-17(11-13-18)21-22(33)27(4,5)37-30-21/h6,9-14,19H,7-8,15-16H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)benzoyl]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 510.57 g/mol, XLogP of 4.35, 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]-(3-fluoro-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 140933960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).