2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid

C14H18N2O3 — CID 176721285

IUPAC2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid
SMILESC[C@H]1CN(C(=O)c2ccccc2)C[C@H](CC(=O)O)N1
InChIInChI=1S/C14H18N2O3/c1-10-8-16(9-12(15-10)7-13(17)18)14(19)11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyJOAKNIVXOLVGTN-JQWIXIFHSA-N
MW262.31 g/mol
LogP0.96
Rot. Bonds3

About 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid

2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid (PubChem CID 176721285) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid
PubChem CID176721285
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid
SMILESC[C@H]1CN(C(=O)c2ccccc2)C[C@H](CC(=O)O)N1
InChIInChI=1S/C14H18N2O3/c1-10-8-16(9-12(15-10)7-13(17)18)14(19)11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyJOAKNIVXOLVGTN-JQWIXIFHSA-N
XLogP0.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
[(3S,5S)-3,5-dibenzylpiperazin-1-yl]-phenylmethanone
CID 102468577
2-[(2S,6R)-4-benzoyl-1,6-dimethylpiperazin-2-yl]acetic acid
CID 176721201
(3,5-dimethylpiperazin-1-yl)-(4-iodophenyl)methanone
CID 63862421
3-(3,5-dimethylpiperazine-1-carbonyl)benzamide;hydrochloride
CID 119564571
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124590225
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(pyridin-2-ylmethoxy)phenyl]methanone
CID 124590097
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
CID 84607841

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid (CID 176721285) is 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid is C[C@H]1CN(C(=O)c2ccccc2)C[C@H](CC(=O)O)N1.
What is the InChIKey of 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid?
The InChIKey is JOAKNIVXOLVGTN-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-8-16(9-12(15-10)7-13(17)18)14(19)11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3,(H,17,18)/t10-,12-/m0/s1.
What are the key properties of 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid?
2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 176721285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).