tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate

C16H23F2N3O2 — CID 89230805

IUPACtert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(F)cc(F)c2N)CC1
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-6-4-11(5-7-21)20-13-9-10(17)8-12(18)14(13)19/h8-9,11,20H,4-7,19H2,1-3H3
InChIKeyGLVGXUQNYDPWJR-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate

tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate (PubChem CID 89230805) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
PubChem CID89230805
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(F)cc(F)c2N)CC1
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-6-4-11(5-7-21)20-13-9-10(17)8-12(18)14(13)19/h8-9,11,20H,4-7,19H2,1-3H3
InChIKeyGLVGXUQNYDPWJR-UHFFFAOYSA-N
XLogP3.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate (CID 89230805) is tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(F)cc(F)c2N)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate?
The InChIKey is GLVGXUQNYDPWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-6-4-11(5-7-21)20-13-9-10(17)8-12(18)14(13)19/h8-9,11,20H,4-7,19H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 89230805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).