tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate

C11H18N2O2 — CID 154550884

IUPACtert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
SMILESC#C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H18N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h1,9,12H,6-8H2,2-4H3/t9-/m0/s1
InChIKeySHCJWUXVYVUARU-VIFPVBQESA-N
MW210.28 g/mol
LogP0.83
Rot. Bonds

About tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate

tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate (PubChem CID 154550884) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
PubChem CID154550884
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
SMILESC#C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H18N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h1,9,12H,6-8H2,2-4H3/t9-/m0/s1
InChIKeySHCJWUXVYVUARU-VIFPVBQESA-N
XLogP0.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
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tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
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CID 96603936
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
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tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
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tert-butyl 3-formyloxypiperazine-1-carboxylate
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tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
CID 66656818
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 (3R)-3-ethynylazepane-1-carboxylate
CID 124677357
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate (CID 154550884) is tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate is C#C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate?
The InChIKey is SHCJWUXVYVUARU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-9-8-13(7-6-12-9)10(14)15-11(2,3)4/h1,9,12H,6-8H2,2-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate?
tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate is sourced from PubChem (CID 154550884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).