ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate

C10H17ClN2O2 — CID 77074295

IUPACethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CC=CCl
InChIInChI=1S/C10H17ClN2O2/c1-2-15-10(14)9-8-12-5-7-13(9)6-3-4-11/h3-4,9,12H,2,5-8H2,1H3
InChIKeyBWIJPFZCAHCKNH-UHFFFAOYSA-N
MW232.71 g/mol
LogP0.58
Rot. Bonds4

About ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate

ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate (PubChem CID 77074295) has the molecular formula C10H17ClN2O2 and a molecular weight of 232.71 g/mol. Its IUPAC name is ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
PubChem CID77074295
Molecular FormulaC10H17ClN2O2
Molecular Weight232.71 g/mol
Exact Mass232.10
IUPAC Nameethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1CC=CCl
InChIInChI=1S/C10H17ClN2O2/c1-2-15-10(14)9-8-12-5-7-13(9)6-3-4-11/h3-4,9,12H,2,5-8H2,1H3
InChIKeyBWIJPFZCAHCKNH-UHFFFAOYSA-N
XLogP0.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(E)-4-ethoxy-4-oxobut-2-enyl]piperazine-2-carboxylic acid
CID 80549154
ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
CID 115514922
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-hept-6-enylpiperazine-2-carboxylate
CID 107008028
ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
CID 114190078
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
ethyl 1-piperidin-4-ylpiperazine-2-carboxylate
CID 141178631
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745
ethyl 1-hexa-2,4-dienoylpiperazine-2-carboxylate
CID 77074329
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate (CID 77074295) is ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1CC=CCl.
What is the InChIKey of ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate?
The InChIKey is BWIJPFZCAHCKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O2/c1-2-15-10(14)9-8-12-5-7-13(9)6-3-4-11/h3-4,9,12H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate?
ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate has a molecular weight of 232.71 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate is sourced from PubChem (CID 77074295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).