(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid

C20H29N3O3 — CID 122116171

IUPAC(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O3/c1-16-18(20(25)26)8-5-9-23(16)19(24)15-22-12-10-21(11-13-22)14-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,25,26)/t16-,18-/m1/s1
InChIKeyPJNJSWRELBGJMA-SJLPKXTDSA-N
MW359.47 g/mol
LogP1.52
Rot. Bonds5

About (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116171) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116171
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O3/c1-16-18(20(25)26)8-5-9-23(16)19(24)15-22-12-10-21(11-13-22)14-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,25,26)/t16-,18-/m1/s1
InChIKeyPJNJSWRELBGJMA-SJLPKXTDSA-N
XLogP1.52
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone
CID 124689394
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122115203
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
CID 122116407

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122116171) is (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is PJNJSWRELBGJMA-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16-18(20(25)26)8-5-9-23(16)19(24)15-22-12-10-21(11-13-22)14-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,25,26)/t16-,18-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).