tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate

C17H24N4O2 — CID 167217529

IUPACtert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(C#N)cn1
InChIInChI=1S/C17H24N4O2/c1-12-10-20(16(22)23-17(3,4)5)11-13(2)21(12)15-7-6-14(8-18)9-19-15/h6-7,9,12-13H,10-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyOUJLZWHCRHJWRY-UEWDXFNNSA-N
MW316.41 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 167217529) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID167217529
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(C#N)cn1
InChIInChI=1S/C17H24N4O2/c1-12-10-20(16(22)23-17(3,4)5)11-13(2)21(12)15-7-6-14(8-18)9-19-15/h6-7,9,12-13H,10-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyOUJLZWHCRHJWRY-UEWDXFNNSA-N
XLogP2.79
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-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 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate
CID 171493524
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl 4-(5-cyclopropylpyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
CID 172678363
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate (CID 167217529) is tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(C#N)cn1.
What is the InChIKey of tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is OUJLZWHCRHJWRY-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-10-20(16(22)23-17(3,4)5)11-13(2)21(12)15-7-6-14(8-18)9-19-15/h6-7,9,12-13H,10-11H2,1-5H3/t12-,13?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167217529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).