tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate

C16H24FN3O2 — CID 68671753

IUPACtert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(N)cc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(18)10-13(14)17/h4-5,10,12,19H,6-9,18H2,1-3H3
InChIKeyIKNBKTLBGGWNSO-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate

tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate (PubChem CID 68671753) has the molecular formula C16H24FN3O2 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
PubChem CID68671753
Molecular FormulaC16H24FN3O2
Molecular Weight309.38 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(N)cc2F)CC1
InChIInChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(18)10-13(14)17/h4-5,10,12,19H,6-9,18H2,1-3H3
InChIKeyIKNBKTLBGGWNSO-UHFFFAOYSA-N
XLogP3.22
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.22
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-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
4-(4-amino-2-fluoroanilino)piperidine-1-carboxylic acid
CID 69030718
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
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-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
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-(4-amino-2-fluoroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate (CID 68671753) is tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate?
The InChIKey is IKNBKTLBGGWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c1-16(2,3)22-15(21)20-8-6-12(7-9-20)19-14-5-4-11(18)10-13(14)17/h4-5,10,12,19H,6-9,18H2,1-3H3.
What are the key properties of tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 68671753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).