tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate

C17H24FN3O3 — CID 168650905

IUPACtert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(F)cccc2NC=O)CC1
InChIInChI=1S/C17H24FN3O3/c1-17(2,3)24-16(23)21-9-7-12(8-10-21)20-15-13(18)5-4-6-14(15)19-11-22/h4-6,11-12,20H,7-10H2,1-3H3,(H,19,22)
InChIKeyAEICKKLLRJIJOC-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate

tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate (PubChem CID 168650905) has the molecular formula C17H24FN3O3 and a molecular weight of 337.39 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
PubChem CID168650905
Molecular FormulaC17H24FN3O3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Nametert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(F)cccc2NC=O)CC1
InChIInChI=1S/C17H24FN3O3/c1-17(2,3)24-16(23)21-9-7-12(8-10-21)20-15-13(18)5-4-6-14(15)19-11-22/h4-6,11-12,20H,7-10H2,1-3H3,(H,19,22)
InChIKeyAEICKKLLRJIJOC-UHFFFAOYSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 3-(2-fluoro-6-formamidophenoxy)pyrrolidine-1-carboxylate
CID 168653123
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
CID 168522530
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
CID 169343055
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
CID 118209055
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(2-ethenyl-3-methoxyanilino)piperidine-1-carboxylate
CID 171103346
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate (CID 168650905) is tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(F)cccc2NC=O)CC1.
What is the InChIKey of tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate?
The InChIKey is AEICKKLLRJIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-17(2,3)24-16(23)21-9-7-12(8-10-21)20-15-13(18)5-4-6-14(15)19-11-22/h4-6,11-12,20H,7-10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 168650905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).