tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate

C16H20N4O3 — CID 23447362

IUPACtert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cn2)C(=O)C1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)20-7-6-19(14(21)11-20)10-13-5-4-12(8-17)9-18-13/h4-5,9H,6-7,10-11H2,1-3H3
InChIKeyNUMNNVRDGJZSDN-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 23447362) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID23447362
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nametert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cn2)C(=O)C1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)20-7-6-19(14(21)11-20)10-13-5-4-12(8-17)9-18-13/h4-5,9H,6-7,10-11H2,1-3H3
InChIKeyNUMNNVRDGJZSDN-UHFFFAOYSA-N
XLogP1.53
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-(4-cyanophenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 167438769
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 139383081
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate (CID 23447362) is tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cn2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is NUMNNVRDGJZSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)20-7-6-19(14(21)11-20)10-13-5-4-12(8-17)9-18-13/h4-5,9H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 23447362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).