tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate

C18H23BrF2N2O4 — CID 170995670

IUPACtert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)cc2OC(F)F)CC1
InChIInChI=1S/C18H23BrF2N2O4/c1-18(2,3)27-17(25)23-8-6-12(7-9-23)22-15(24)13-5-4-11(19)10-14(13)26-16(20)21/h4-5,10,12,16H,6-9H2,1-3H3,(H,22,24)
InChIKeyWCQSYVQRWYZGKX-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 170995670) has the molecular formula C18H23BrF2N2O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
PubChem CID170995670
Molecular FormulaC18H23BrF2N2O4
Molecular Weight449.29 g/mol
Exact Mass448.08
IUPAC Nametert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)cc2OC(F)F)CC1
InChIInChI=1S/C18H23BrF2N2O4/c1-18(2,3)27-17(25)23-8-6-12(7-9-23)22-15(24)13-5-4-11(19)10-14(13)26-16(20)21/h4-5,10,12,16H,6-9H2,1-3H3,(H,22,24)
InChIKeyWCQSYVQRWYZGKX-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetylpiperidin-4-yl)-4-bromo-2-methoxybenzamide
CID 78988011
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731132
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 139348375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate (CID 170995670) is tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)cc2OC(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is WCQSYVQRWYZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrF2N2O4/c1-18(2,3)27-17(25)23-8-6-12(7-9-23)22-15(24)13-5-4-11(19)10-14(13)26-16(20)21/h4-5,10,12,16H,6-9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 449.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 170995670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).