(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid

C12H15ClN2O2 — CID 95731948

IUPAC(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C12H15ClN2O2/c13-10-3-1-9(2-4-10)7-15-6-5-14-11(8-15)12(16)17/h1-4,11,14H,5-8H2,(H,16,17)/t11-/m1/s1
InChIKeyQBXSWYZJKWABRT-LLVKDONJSA-N
MW254.72 g/mol
LogP1.20
Rot. Bonds3

About (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid

(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid (PubChem CID 95731948) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
PubChem CID95731948
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C12H15ClN2O2/c13-10-3-1-9(2-4-10)7-15-6-5-14-11(8-15)12(16)17/h1-4,11,14H,5-8H2,(H,16,17)/t11-/m1/s1
InChIKeyQBXSWYZJKWABRT-LLVKDONJSA-N
XLogP1.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
(2R)-4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)piperazine-2-carboxylic acid
CID 95549387
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
(2S)-4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-2-carboxylic acid
CID 97169244
1-[(4-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64833210
(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
CID 95556952
(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
CID 97169264
(6-chloro-3-pyridinyl)methyl (2R)-4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylate
CID 86329725
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 56872361
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid (CID 95731948) is (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccc(Cl)cc2)CCN1.
What is the InChIKey of (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid?
The InChIKey is QBXSWYZJKWABRT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-3-1-9(2-4-10)7-15-6-5-14-11(8-15)12(16)17/h1-4,11,14H,5-8H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid?
(2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(4-chlorophenyl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95731948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).