(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid

C14H17ClN2O3 — CID 69250292

IUPAC(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3/c1-10-9-16(14(19)20)6-7-17(10)13(18)8-11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyQBBDXAZRXYBHHO-JTQLQIEISA-N
MW296.75 g/mol
LogP2.09
Rot. Bonds2

About (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 69250292) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID69250292
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O3/c1-10-9-16(14(19)20)6-7-17(10)13(18)8-11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyQBBDXAZRXYBHHO-JTQLQIEISA-N
XLogP2.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-[2-[4-[(4-chlorophenyl)methylcarbamoylamino]phenyl]acetyl]-3-methylpiperazine-1-carboxylic acid
CID 170159328
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
CID 70361986
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid (CID 69250292) is (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is QBBDXAZRXYBHHO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-10-9-16(14(19)20)6-7-17(10)13(18)8-11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69250292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).