tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate

C14H24N2O3 — CID 66999044

IUPACtert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC=CCCN1CCN(C(=O)OC(C)(C)C)C(C)C1=O
InChIInChI=1S/C14H24N2O3/c1-6-7-8-15-9-10-16(11(2)12(15)17)13(18)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3
InChIKeyRDMQVZHLRLVILR-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate

tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 66999044) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID66999044
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC=CCCN1CCN(C(=O)OC(C)(C)C)C(C)C1=O
InChIInChI=1S/C14H24N2O3/c1-6-7-8-15-9-10-16(11(2)12(15)17)13(18)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3
InChIKeyRDMQVZHLRLVILR-UHFFFAOYSA-N
XLogP2.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate (CID 66999044) is tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate is C=CCCN1CCN(C(=O)OC(C)(C)C)C(C)C1=O.
What is the InChIKey of tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is RDMQVZHLRLVILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-6-7-8-15-9-10-16(11(2)12(15)17)13(18)19-14(3,4)5/h6,11H,1,7-10H2,2-5H3.
What are the key properties of tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 66999044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).