tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate

C18H22F2N2O3 — CID 90335364

IUPACtert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2nc3ccc(F)c(F)c3o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F2N2O3/c1-10-5-6-11(9-22(10)17(23)25-18(2,3)4)16-21-13-8-7-12(19)14(20)15(13)24-16/h7-8,10-11H,5-6,9H2,1-4H3/t10-,11-/m1/s1
InChIKeyXLOGRRKMNFQVIJ-GHMZBOCLSA-N
MW352.38 g/mol
LogP4.61
Rot. Bonds1

About tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate

tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate (PubChem CID 90335364) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate
PubChem CID90335364
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Nametert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](c2nc3ccc(F)c(F)c3o2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F2N2O3/c1-10-5-6-11(9-22(10)17(23)25-18(2,3)4)16-21-13-8-7-12(19)14(20)15(13)24-16/h7-8,10-11H,5-6,9H2,1-4H3/t10-,11-/m1/s1
InChIKeyXLOGRRKMNFQVIJ-GHMZBOCLSA-N
XLogP4.61
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-2-methyl-5-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 90335291
tert-butyl 5-[5-(4-chloro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidine-1-carboxylate
CID 136656618
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 118638107
tert-butyl (2S)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514844
tert-butyl (2R)-2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)azetidine-1-carboxylate
CID 167514748
[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78322594
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758
(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 90121696
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate (CID 90335364) is tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate is C[C@@H]1CC[C@@H](c2nc3ccc(F)c(F)c3o2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate?
The InChIKey is XLOGRRKMNFQVIJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-10-5-6-11(9-22(10)17(23)25-18(2,3)4)16-21-13-8-7-12(19)14(20)15(13)24-16/h7-8,10-11H,5-6,9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate?
tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate has a molecular weight of 352.38 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(6,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90335364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).