tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate

C18H22BrF2N3O3 — CID 126593003

IUPACtert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)/C(N)=N/c2ccc(F)c(Br)c2F)CC1
InChIInChI=1S/C18H22BrF2N3O3/c1-18(2,3)27-17(26)24-8-6-10(7-9-24)15(25)16(22)23-12-5-4-11(20)13(19)14(12)21/h4-5,10H,6-9H2,1-3H3,(H2,22,23)
InChIKeyUSZPRVAOUIXMBW-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate

tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate (PubChem CID 126593003) has the molecular formula C18H22BrF2N3O3 and a molecular weight of 446.29 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate
PubChem CID126593003
Molecular FormulaC18H22BrF2N3O3
Molecular Weight446.29 g/mol
Exact Mass445.08
IUPAC Nametert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)/C(N)=N/c2ccc(F)c(Br)c2F)CC1
InChIInChI=1S/C18H22BrF2N3O3/c1-18(2,3)27-17(26)24-8-6-10(7-9-24)15(25)16(22)23-12-5-4-11(20)13(19)14(12)21/h4-5,10H,6-9H2,1-3H3,(H2,22,23)
InChIKeyUSZPRVAOUIXMBW-UHFFFAOYSA-N
XLogP3.93
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
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tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
CID 144572137
tert-butyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-7-carbonyl)piperidine-1-carboxylate
CID 118368252
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate (CID 126593003) is tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)/C(N)=N/c2ccc(F)c(Br)c2F)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate?
The InChIKey is USZPRVAOUIXMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF2N3O3/c1-18(2,3)27-17(26)24-8-6-10(7-9-24)15(25)16(22)23-12-5-4-11(20)13(19)14(12)21/h4-5,10H,6-9H2,1-3H3,(H2,22,23).
What are the key properties of tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate?
tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-2-(3-bromo-2,4-difluorophenyl)iminoacetyl]piperidine-1-carboxylate is sourced from PubChem (CID 126593003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).