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

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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).