1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride

C12H16Cl2N2O2 — CID 156595749

IUPAC1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CNCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O2.ClH/c13-10-3-1-2-9(6-10)8-15-5-4-14-7-11(15)12(16)17;/h1-3,6,11,14H,4-5,7-8H2,(H,16,17);1H
InChIKeyFEJSZEGHZZGMJO-UHFFFAOYSA-N
MW291.18 g/mol
LogP1.62
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride

1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride (PubChem CID 156595749) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
PubChem CID156595749
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CNCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O2.ClH/c13-10-3-1-2-9(6-10)8-15-5-4-14-7-11(15)12(16)17;/h1-3,6,11,14H,4-5,7-8H2,(H,16,17);1H
InChIKeyFEJSZEGHZZGMJO-UHFFFAOYSA-N
XLogP1.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
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methyl 1-benzylpiperazine-2-carboxylate
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ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
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methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
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7-chloro-2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
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1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride (CID 156595749) is 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CNCCN1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride?
The InChIKey is FEJSZEGHZZGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2.ClH/c13-10-3-1-2-9(6-10)8-15-5-4-14-7-11(15)12(16)17;/h1-3,6,11,14H,4-5,7-8H2,(H,16,17);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride?
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride has a molecular weight of 291.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 156595749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).