tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate

C15H26N2O3 — CID 99817460

IUPACtert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate
SMILESC=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C15H26N2O3/c1-6-7-8-13(18)16-9-10-17(12(2)11-16)14(19)20-15(3,4)5/h6,12H,1,7-11H2,2-5H3/t12-/m1/s1
InChIKeyNWRCMASPBZDKMS-GFCCVEGCSA-N
MW282.38 g/mol
LogP2.42
Rot. Bonds3

About tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate (PubChem CID 99817460) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate
PubChem CID99817460
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate
SMILESC=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C15H26N2O3/c1-6-7-8-13(18)16-9-10-17(12(2)11-16)14(19)20-15(3,4)5/h6,12H,1,7-11H2,2-5H3/t12-/m1/s1
InChIKeyNWRCMASPBZDKMS-GFCCVEGCSA-N
XLogP2.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.42
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 (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate (CID 99817460) is tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate is C=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate?
The InChIKey is NWRCMASPBZDKMS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-6-7-8-13(18)16-9-10-17(12(2)11-16)14(19)20-15(3,4)5/h6,12H,1,7-11H2,2-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-pent-4-enoylpiperazine-1-carboxylate is sourced from PubChem (CID 99817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).