(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid

C15H18N2O5 — CID 95210415

IUPAC(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c1-16-4-5-17(8-11(16)15(19)20)14(18)7-10-2-3-12-13(6-10)22-9-21-12/h2-3,6,11H,4-5,7-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyAMUOPYAJFWNHMP-NSHDSACASA-N
MW306.32 g/mol
LogP0.19
Rot. Bonds3

About (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid

(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 95210415) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID95210415
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c1-16-4-5-17(8-11(16)15(19)20)14(18)7-10-2-3-12-13(6-10)22-9-21-12/h2-3,6,11H,4-5,7-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyAMUOPYAJFWNHMP-NSHDSACASA-N
XLogP0.19
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(1,3-benzodioxol-5-yl)-1-[2-(methylsulfonylmethyl)morpholin-4-yl]ethanone
CID 136566973
5-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 29150750
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
4-[2-(1,3-benzodioxol-5-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110805106
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid (CID 95210415) is (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid is CN1CCN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is AMUOPYAJFWNHMP-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O5/c1-16-4-5-17(8-11(16)15(19)20)14(18)7-10-2-3-12-13(6-10)22-9-21-12/h2-3,6,11H,4-5,7-9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid?
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 95210415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).