tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate

C12H20N2O3 — CID 66656818

IUPACtert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
SMILESC=CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C12H20N2O3/c1-5-10(15)9-8-14(7-6-13-9)11(16)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKeyVMWXFSJABFGYPX-SECBINFHSA-N
MW240.30 g/mol
LogP0.95
Rot. Bonds2

About tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate

tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate (PubChem CID 66656818) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
PubChem CID66656818
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
SMILESC=CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C12H20N2O3/c1-5-10(15)9-8-14(7-6-13-9)11(16)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKeyVMWXFSJABFGYPX-SECBINFHSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-ethenylpiperazine-1-carboxylate;ethane;molecular hydrogen
CID 176939375
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl 3-formyloxypiperazine-1-carboxylate
CID 129303164
tert-butyl 3-(cyclobutylcarbamoyl)piperazine-1-carboxylate
CID 146026822
tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
CID 154550884
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate (CID 66656818) is tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate is C=CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate?
The InChIKey is VMWXFSJABFGYPX-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-10(15)9-8-14(7-6-13-9)11(16)17-12(2,3)4/h5,9,13H,1,6-8H2,2-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate?
tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate is sourced from PubChem (CID 66656818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).