ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate

C14H19ClN2O2 — CID 10850510

IUPACethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-2-19-14(18)13-9-16-7-8-17(13)10-11-3-5-12(15)6-4-11/h3-6,13,16H,2,7-10H2,1H3
InChIKeyXMRRITKXEQUICT-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.68
Rot. Bonds4

About ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate (PubChem CID 10850510) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
PubChem CID10850510
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O2/c1-2-19-14(18)13-9-16-7-8-17(13)10-11-3-5-12(15)6-4-11/h3-6,13,16H,2,7-10H2,1H3
InChIKeyXMRRITKXEQUICT-UHFFFAOYSA-N
XLogP1.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095
ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
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-(3-chloroprop-2-enyl)piperazine-2-carboxylate
CID 77074295

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate (CID 10850510) is ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
The InChIKey is XMRRITKXEQUICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-19-14(18)13-9-16-7-8-17(13)10-11-3-5-12(15)6-4-11/h3-6,13,16H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 10850510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).