tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate

C17H23FN4O2 — CID 118209055

IUPACtert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)ccc(F)c2C#N)CC1
InChIInChI=1S/C17H23FN4O2/c1-17(2,3)24-16(23)22-8-6-11(7-9-22)21-15-12(10-19)13(18)4-5-14(15)20/h4-5,11,21H,6-9,20H2,1-3H3
InChIKeyHBHDWYRMNZNKGF-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate

tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate (PubChem CID 118209055) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
PubChem CID118209055
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Nametert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(N)ccc(F)c2C#N)CC1
InChIInChI=1S/C17H23FN4O2/c1-17(2,3)24-16(23)22-8-6-11(7-9-22)21-15-12(10-19)13(18)4-5-14(15)20/h4-5,11,21H,6-9,20H2,1-3H3
InChIKeyHBHDWYRMNZNKGF-UHFFFAOYSA-N
XLogP3.09
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
CID 168522530
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate (CID 118209055) is tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(N)ccc(F)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate?
The InChIKey is HBHDWYRMNZNKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-17(2,3)24-16(23)22-8-6-11(7-9-22)21-15-12(10-19)13(18)4-5-14(15)20/h4-5,11,21H,6-9,20H2,1-3H3.
What are the key properties of tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate?
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 118209055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).