tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate

C13H22N4O3 — CID 14877966

IUPACtert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC#N)CC1C(N)=O
InChIInChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)17-8-7-16(6-4-5-14)9-10(17)11(15)18/h10H,4,6-9H2,1-3H3,(H2,15,18)
InChIKeyZZRYYVYLIYHVHL-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.31
Rot. Bonds3

About tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate

tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate (PubChem CID 14877966) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate
PubChem CID14877966
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC#N)CC1C(N)=O
InChIInChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)17-8-7-16(6-4-5-14)9-10(17)11(15)18/h10H,4,6-9H2,1-3H3,(H2,15,18)
InChIKeyZZRYYVYLIYHVHL-UHFFFAOYSA-N
XLogP0.31
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
CID 164925312
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)piperazine-2-carboxylic acid
CID 51440445
1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
CID 123621777
1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate
CID 174069546
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl 3-(2-cyanoethoxy)azetidine-1-carboxylate
CID 170627049
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate (CID 14877966) is tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC#N)CC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate?
The InChIKey is ZZRYYVYLIYHVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)17-8-7-16(6-4-5-14)9-10(17)11(15)18/h10H,4,6-9H2,1-3H3,(H2,15,18).
What are the key properties of tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-(2-cyanoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 14877966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).