tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate

C16H25F2N3O3 — CID 126824579

IUPACtert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CNCC(F)F)on2)CC1
InChIInChI=1S/C16H25F2N3O3/c1-16(2,3)23-15(22)21-6-4-11(5-7-21)13-8-12(24-20-13)9-19-10-14(17)18/h8,11,14,19H,4-7,9-10H2,1-3H3
InChIKeyMIFLPOOAZOCGJZ-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate (PubChem CID 126824579) has the molecular formula C16H25F2N3O3 and a molecular weight of 345.39 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
PubChem CID126824579
Molecular FormulaC16H25F2N3O3
Molecular Weight345.39 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CNCC(F)F)on2)CC1
InChIInChI=1S/C16H25F2N3O3/c1-16(2,3)23-15(22)21-6-4-11(5-7-21)13-8-12(24-20-13)9-19-10-14(17)18/h8,11,14,19H,4-7,9-10H2,1-3H3
InChIKeyMIFLPOOAZOCGJZ-UHFFFAOYSA-N
XLogP3.14
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-(chloromethyl)-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 178200886
tert-butyl 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 67622141
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-[5-[6-bromo-4-(propan-2-ylamino)quinolin-3-yl]-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 155781961
tert-butyl 4-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
CID 137439609
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-[2-(aminomethyl)-1,3-oxazol-4-yl]piperidine-1-carboxylate
CID 115051757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate (CID 126824579) is tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(CNCC(F)F)on2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?
The InChIKey is MIFLPOOAZOCGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O3/c1-16(2,3)23-15(22)21-6-4-11(5-7-21)13-8-12(24-20-13)9-19-10-14(17)18/h8,11,14,19H,4-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2,2-difluoroethylamino)methyl]-1,2-oxazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126824579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).