tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate

C21H28BrF2N3O3 — CID 91420278

IUPACtert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(ONC2=CCN(c3cc(F)c(Br)cc3F)CC2)CC1
InChIInChI=1S/C21H28BrF2N3O3/c1-21(2,3)29-20(28)27-10-6-15(7-11-27)30-25-14-4-8-26(9-5-14)19-13-17(23)16(22)12-18(19)24/h4,12-13,15,25H,5-11H2,1-3H3
InChIKeyABFWMVXDXDOCJP-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate

tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate (PubChem CID 91420278) has the molecular formula C21H28BrF2N3O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
PubChem CID91420278
Molecular FormulaC21H28BrF2N3O3
Molecular Weight488.37 g/mol
Exact Mass487.13
IUPAC Nametert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(ONC2=CCN(c3cc(F)c(Br)cc3F)CC2)CC1
InChIInChI=1S/C21H28BrF2N3O3/c1-21(2,3)29-20(28)27-10-6-15(7-11-27)30-25-14-4-8-26(9-5-14)19-13-17(23)16(22)12-18(19)24/h4,12-13,15,25H,5-11H2,1-3H3
InChIKeyABFWMVXDXDOCJP-UHFFFAOYSA-N
XLogP4.74
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 6-bromo-7-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589285
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 6-bromo-2-tert-butyl-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate (CID 91420278) is tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(ONC2=CCN(c3cc(F)c(Br)cc3F)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The InChIKey is ABFWMVXDXDOCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF2N3O3/c1-21(2,3)29-20(28)27-10-6-15(7-11-27)30-25-14-4-8-26(9-5-14)19-13-17(23)16(22)12-18(19)24/h4,12-13,15,25H,5-11H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate has a molecular weight of 488.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-bromo-2,5-difluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 91420278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).