(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid

C18H21N3O2 — CID 95189473

IUPAC(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid
SMILESCN1CCN(Cc2cccc(-c3ccccn3)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H21N3O2/c1-20-9-10-21(13-17(20)18(22)23)12-14-5-4-6-15(11-14)16-7-2-3-8-19-16/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyNDKFBYUITWXIKY-QGZVFWFLSA-N
MW311.38 g/mol
LogP1.95
Rot. Bonds4

About (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid

(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid (PubChem CID 95189473) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid
PubChem CID95189473
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid
SMILESCN1CCN(Cc2cccc(-c3ccccn3)c2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H21N3O2/c1-20-9-10-21(13-17(20)18(22)23)12-14-5-4-6-15(11-14)16-7-2-3-8-19-16/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyNDKFBYUITWXIKY-QGZVFWFLSA-N
XLogP1.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(3-pyridin-2-ylphenyl)methyl]morpholine-2-carboxylic acid
CID 95866693
3-[1-[(3-pyridin-2-ylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 146137457
(3aR,5R,6S,7aS)-2-[(3-pyridin-2-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56882860
2-[methyl-[[4-[(3-pyridin-2-ylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043791
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 124751138
1-(1-methylpyrazol-4-yl)-4-[(3-pyridin-2-ylphenyl)methyl]piperazin-2-one
CID 75514982
N-methyl-1-[(3-pyridin-2-ylphenyl)methyl]piperidine-2-carboxamide
CID 75438609
(4R)-5-[(3-pyridin-2-ylphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 95867307
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
4-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-1-methylpiperazine-2-carboxylic acid
CID 135095144
N,N-dimethyl-1-[5-[(3-pyridin-2-ylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanamine
CID 56892807

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid (CID 95189473) is (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid is CN1CCN(Cc2cccc(-c3ccccn3)c2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid?
The InChIKey is NDKFBYUITWXIKY-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20-9-10-21(13-17(20)18(22)23)12-14-5-4-6-15(11-14)16-7-2-3-8-19-16/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid?
(2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-4-[(3-pyridin-2-ylphenyl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 95189473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).