ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate

C14H19BrN2O3 — CID 104869656

IUPACethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C14H19BrN2O3/c1-2-20-14(19)12-8-16-5-6-17(12)9-10-7-11(15)3-4-13(10)18/h3-4,7,12,16,18H,2,5-6,8-9H2,1H3
InChIKeyWUNNTCDKVHWOLZ-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.49
Rot. Bonds4

About ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate

ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate (PubChem CID 104869656) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
PubChem CID104869656
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Nameethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1Cc1cc(Br)ccc1O
InChIInChI=1S/C14H19BrN2O3/c1-2-20-14(19)12-8-16-5-6-17(12)9-10-7-11(15)3-4-13(10)18/h3-4,7,12,16,18H,2,5-6,8-9H2,1H3
InChIKeyWUNNTCDKVHWOLZ-UHFFFAOYSA-N
XLogP1.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 107692096
ethyl 1-[(4,5-dibromothiophen-2-yl)methyl]piperazine-2-carboxylate
CID 102841745
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
ethyl 1-[(4,6-dichloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 116519819
ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
CID 80702284
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
CID 114190078
1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 114382220
ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
CID 77074295
ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
CID 115514922

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate (CID 104869656) is ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1Cc1cc(Br)ccc1O.
What is the InChIKey of ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate?
The InChIKey is WUNNTCDKVHWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-20-14(19)12-8-16-5-6-17(12)9-10-7-11(15)3-4-13(10)18/h3-4,7,12,16,18H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate?
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate is sourced from PubChem (CID 104869656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).