ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate

C13H17Cl2N3O2 — CID 116519819

IUPACethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3O2/c1-2-20-13(19)11-7-16-3-4-18(11)8-9-6-17-12(15)5-10(9)14/h5-6,11,16H,2-4,7-8H2,1H3
InChIKeyVMHDXKPXGMUROF-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.73
Rot. Bonds4

About ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate

ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate (PubChem CID 116519819) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
PubChem CID116519819
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC Nameethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1cnc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3O2/c1-2-20-13(19)11-7-16-3-4-18(11)8-9-6-17-12(15)5-10(9)14/h5-6,11,16H,2-4,7-8H2,1H3
InChIKeyVMHDXKPXGMUROF-UHFFFAOYSA-N
XLogP1.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(4,6-dichloro-3-pyridinyl)methyl]-N-ethylpiperazine-2-carboxamide
CID 116519823
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656
ethyl (3R)-1-[(4,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 104889125
ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
CID 77074295
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745
ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
CID 80702284
ethyl 1-(6-chloropyrazin-2-yl)piperazine-2-carboxylate
CID 116650861
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096
ethyl 1-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylate
CID 113432137
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate (CID 116519819) is ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1Cc1cnc(Cl)cc1Cl.
What is the InChIKey of ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
The InChIKey is VMHDXKPXGMUROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-2-20-13(19)11-7-16-3-4-18(11)8-9-6-17-12(15)5-10(9)14/h5-6,11,16H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate?
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate has a molecular weight of 318.20 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 116519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).