(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid

C21H25N3O3 — CID 122116407

IUPAC(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CN(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-16-19(21(26)27)10-6-12-24(16)20(25)15-23(18-8-3-2-4-9-18)14-17-7-5-11-22-13-17/h2-5,7-9,11,13,16,19H,6,10,12,14-15H2,1H3,(H,26,27)/t16-,19-/m1/s1
InChIKeyILRSKWPRVXLICX-VQIMIIECSA-N
MW367.45 g/mol
LogP2.80
Rot. Bonds6

About (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid (PubChem CID 122116407) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
PubChem CID122116407
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CN(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-16-19(21(26)27)10-6-12-24(16)20(25)15-23(18-8-3-2-4-9-18)14-17-7-5-11-22-13-17/h2-5,7-9,11,13,16,19H,6,10,12,14-15H2,1H3,(H,26,27)/t16-,19-/m1/s1
InChIKeyILRSKWPRVXLICX-VQIMIIECSA-N
XLogP2.80
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylpyrrolidin-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 86971794
1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride
CID 119469325
1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354787
1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 119418185
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171
tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate
CID 86971786
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741
2-[methyl(pyridin-3-ylmethyl)amino]-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]ethanone
CID 124977060
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
N-(1-ethylpyrazol-4-yl)-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-4-carboxamide
CID 86972569
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
N-[(1-hydroxycyclopentyl)methyl]-2-[N-(pyridin-3-ylmethyl)anilino]acetamide
CID 111427174

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid (CID 122116407) is (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CN(Cc1cccnc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is ILRSKWPRVXLICX-VQIMIIECSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16-19(21(26)27)10-6-12-24(16)20(25)15-23(18-8-3-2-4-9-18)14-17-7-5-11-22-13-17/h2-5,7-9,11,13,16,19H,6,10,12,14-15H2,1H3,(H,26,27)/t16-,19-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).