(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid

C17H21N3O4 — CID 122115203

IUPAC(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-11-12(16(22)23)6-5-9-19(11)15(21)10-20-14-8-4-3-7-13(14)18(2)17(20)24/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyPNXHHPNUOCNVJA-VXGBXAGGSA-N
MW331.37 g/mol
LogP1.05
Rot. Bonds3

About (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122115203) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID122115203
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-11-12(16(22)23)6-5-9-19(11)15(21)10-20-14-8-4-3-7-13(14)18(2)17(20)24/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,22,23)/t11-,12-/m1/s1
InChIKeyPNXHHPNUOCNVJA-VXGBXAGGSA-N
XLogP1.05
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 122115197
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
1-ethyl-3-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]benzimidazol-2-one
CID 51319062
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
(2R,3R)-2-methyl-1-[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 122116736
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
CID 122115714
(2R,3R)-2-methyl-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122115861

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid (CID 122115203) is (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is PNXHHPNUOCNVJA-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-12(16(22)23)6-5-9-19(11)15(21)10-20-14-8-4-3-7-13(14)18(2)17(20)24/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).