5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid

C16H19N3O4 — CID 122118829

IUPAC5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C16H19N3O4/c1-10-6-11(15(21)22)8-18(7-10)14(20)9-19-13-5-3-2-4-12(13)17-16(19)23/h2-5,10-11H,6-9H2,1H3,(H,17,23)(H,21,22)
InChIKeyKAJZYPFBPPRZET-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.90
Rot. Bonds3

About 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid

5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122118829) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID122118829
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C16H19N3O4/c1-10-6-11(15(21)22)8-18(7-10)14(20)9-19-13-5-3-2-4-12(13)17-16(19)23/h2-5,10-11H,6-9H2,1H3,(H,17,23)(H,21,22)
InChIKeyKAJZYPFBPPRZET-UHFFFAOYSA-N
XLogP0.90
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119413160
3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1H-benzimidazol-2-one
CID 127494531
4-hydroxy-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251084
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
3-[2-oxo-2-(5-oxo-7-phenyl-1,4-diazepan-1-yl)ethyl]-1H-benzimidazol-2-one
CID 138995663
5-methyl-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122118273
(3S)-4-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125119311
3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 136521556
5-methyl-1-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122117261
4-[2-(azepan-1-yl)-2-oxoethyl]-1H-quinoxaline-2,3-dione
CID 113195604
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119469481
3-[2-(1-oxa-9-azaspiro[4.6]undecan-9-yl)-2-oxoethyl]-1H-benzimidazol-2-one
CID 72838610

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid (CID 122118829) is 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is KAJZYPFBPPRZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10-6-11(15(21)22)8-18(7-10)14(20)9-19-13-5-3-2-4-12(13)17-16(19)23/h2-5,10-11H,6-9H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122118829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).