tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate

C16H22N4O2 — CID 97176975

IUPACtert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(C#N)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O2/c1-12-11-19(14-9-13(10-17)5-6-18-14)7-8-20(12)15(21)22-16(2,3)4/h5-6,9,12H,7-8,11H2,1-4H3/t12-/m1/s1
InChIKeyILHPNZINGUFSNH-GFCCVEGCSA-N
MW302.38 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate (PubChem CID 97176975) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
PubChem CID97176975
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(C#N)ccn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O2/c1-12-11-19(14-9-13(10-17)5-6-18-14)7-8-20(12)15(21)22-16(2,3)4/h5-6,9,12H,7-8,11H2,1-4H3/t12-/m1/s1
InChIKeyILHPNZINGUFSNH-GFCCVEGCSA-N
XLogP2.40
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67506629
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
CID 176915229
tert-butyl (2R)-2-methyl-4-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
CID 133499607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate (CID 97176975) is tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2cc(C#N)ccn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is ILHPNZINGUFSNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12-11-19(14-9-13(10-17)5-6-18-14)7-8-20(12)15(21)22-16(2,3)4/h5-6,9,12H,7-8,11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97176975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).