tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate

C18H22BrFN2O2 — CID 170072717

IUPACtert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2c(N)cc(Br)cc2F)CC1
InChIInChI=1S/C18H22BrFN2O2/c1-18(2,3)24-17(23)22-8-6-12(7-9-22)4-5-14-15(20)10-13(19)11-16(14)21/h10-12H,6-9,21H2,1-3H3
InChIKeyDRJWKDFZYMJWRB-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.17
Rot. Bonds

About tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate (PubChem CID 170072717) has the molecular formula C18H22BrFN2O2 and a molecular weight of 397.29 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate
PubChem CID170072717
Molecular FormulaC18H22BrFN2O2
Molecular Weight397.29 g/mol
Exact Mass396.08
IUPAC Nametert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2c(N)cc(Br)cc2F)CC1
InChIInChI=1S/C18H22BrFN2O2/c1-18(2,3)24-17(23)22-8-6-12(7-9-22)4-5-14-15(20)10-13(19)11-16(14)21/h10-12H,6-9,21H2,1-3H3
InChIKeyDRJWKDFZYMJWRB-UHFFFAOYSA-N
XLogP4.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 176816721
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953
tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate
CID 166104382
tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376
tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate
CID 151393289
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
ethane;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]-1,3-oxazole-4-carboxylic acid
CID 143320222
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate (CID 170072717) is tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2c(N)cc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate?
The InChIKey is DRJWKDFZYMJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O2/c1-18(2,3)24-17(23)22-8-6-12(7-9-22)4-5-14-15(20)10-13(19)11-16(14)21/h10-12H,6-9,21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate has a molecular weight of 397.29 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 170072717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).