ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate

C14H24N2O2 — CID 114190078

IUPACethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CC#CC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-5-18-13(17)12-11-15-8-10-16(12)9-6-7-14(2,3)4/h12,15H,5,8-11H2,1-4H3
InChIKeyBYLQPBZDFVJMQI-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.87
Rot. Bonds3

About ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate

ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate (PubChem CID 114190078) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
PubChem CID114190078
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CC#CC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-5-18-13(17)12-11-15-8-10-16(12)9-6-7-14(2,3)4/h12,15H,5,8-11H2,1-4H3
InChIKeyBYLQPBZDFVJMQI-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
CID 115514922
ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
CID 77074295
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-hept-6-enylpiperazine-2-carboxylate
CID 107008028
ethyl (3S)-4-(4-piperazin-1-ylbut-2-ynyl)morpholine-3-carboxylate
CID 57089413
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096
ethyl 1-piperidin-4-ylpiperazine-2-carboxylate
CID 141178631
ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate
CID 114190411
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate (CID 114190078) is ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1CC#CC(C)(C)C.
What is the InChIKey of ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate?
The InChIKey is BYLQPBZDFVJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-5-18-13(17)12-11-15-8-10-16(12)9-6-7-14(2,3)4/h12,15H,5,8-11H2,1-4H3.
What are the key properties of ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate?
ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate is sourced from PubChem (CID 114190078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).