tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate

C14H24N2O4 — CID 142382874

IUPACtert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate
SMILESCCC=C(O)C1CN(C)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-6-7-11(17)10-8-15(5)12(18)9-16(10)13(19)20-14(2,3)4/h7,10,17H,6,8-9H2,1-5H3
InChIKeyXBQLIKBTCSKCAA-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate

tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate (PubChem CID 142382874) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate
PubChem CID142382874
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate
SMILESCCC=C(O)C1CN(C)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O4/c1-6-7-11(17)10-8-15(5)12(18)9-16(10)13(19)20-14(2,3)4/h7,10,17H,6,8-9H2,1-5H3
InChIKeyXBQLIKBTCSKCAA-UHFFFAOYSA-N
XLogP1.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid
CID 131229386
tert-butyl (3S,9aS)-3-ethyl-8-methyl-7-oxo-1,3,4,6,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 101381390
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
2-[(2R)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazin-2-yl]acetic acid
CID 91436948
tert-butyl 4-cyclobutyl-2-ethyl-5-oxopiperazine-1-carboxylate
CID 67362605
tert-butyl (3aS,7aR)-5-methyl-6-oxo-1,3,3a,4,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 124675485
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate (CID 142382874) is tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate is CCC=C(O)C1CN(C)C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate?
The InChIKey is XBQLIKBTCSKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-6-7-11(17)10-8-15(5)12(18)9-16(10)13(19)20-14(2,3)4/h7,10,17H,6,8-9H2,1-5H3.
What are the key properties of tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate?
tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxybut-1-enyl)-4-methyl-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 142382874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).