tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate

C19H25FN4O3 — CID 168522530

IUPACtert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc(F)c2NC(=O)CC#N)CC1
InChIInChI=1S/C19H25FN4O3/c1-19(2,3)27-18(26)24-11-8-13(9-12-24)22-15-6-4-5-14(20)17(15)23-16(25)7-10-21/h4-6,13,22H,7-9,11-12H2,1-3H3,(H,23,25)
InChIKeyAGDHDHFXNQDOLL-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate (PubChem CID 168522530) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
PubChem CID168522530
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Nametert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc(F)c2NC(=O)CC#N)CC1
InChIInChI=1S/C19H25FN4O3/c1-19(2,3)27-18(26)24-11-8-13(9-12-24)22-15-6-4-5-14(20)17(15)23-16(25)7-10-21/h4-6,13,22H,7-9,11-12H2,1-3H3,(H,23,25)
InChIKeyAGDHDHFXNQDOLL-UHFFFAOYSA-N
XLogP3.49
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-fluoro-6-formamidoanilino)piperidine-1-carboxylate
CID 168650905
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-(3-fluoro-2-pyrrolidin-1-ylanilino)piperidine-1-carboxylate
CID 168514201
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
2-tert-butylsulfanyl-N-[2-(cyclopropylamino)-6-fluorophenyl]acetamide
CID 71970689
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
CID 169343055
tert-butyl 3-[2-fluoro-6-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608750
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
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-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate (CID 168522530) is tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc(F)c2NC(=O)CC#N)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate?
The InChIKey is AGDHDHFXNQDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-19(2,3)27-18(26)24-11-8-13(9-12-24)22-15-6-4-5-14(20)17(15)23-16(25)7-10-21/h4-6,13,22H,7-9,11-12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 168522530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).