tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate

C17H22N4O3 — CID 143720503

IUPACtert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2N=O)CC1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(22)21-8-6-13(7-9-21)19-14-5-4-12(11-18)10-15(14)20-23/h4-5,10,13,19H,6-9H2,1-3H3
InChIKeyAHFHVWOZJDRFLF-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate

tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate (PubChem CID 143720503) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
PubChem CID143720503
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2N=O)CC1
InChIInChI=1S/C17H22N4O3/c1-17(2,3)24-16(22)21-8-6-13(7-9-21)19-14-5-4-12(11-18)10-15(14)20-23/h4-5,10,13,19H,6-9H2,1-3H3
InChIKeyAHFHVWOZJDRFLF-UHFFFAOYSA-N
XLogP3.77
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate (CID 143720503) is tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(C#N)cc2N=O)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate?
The InChIKey is AHFHVWOZJDRFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2,3)24-16(22)21-8-6-13(7-9-21)19-14-5-4-12(11-18)10-15(14)20-23/h4-5,10,13,19H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 143720503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).