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

C18H23N3O4 — CID 122115197

IUPAC(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C18H23N3O4/c1-12-13(17(23)24)6-5-10-20(12)16(22)9-11-21-15-8-4-3-7-14(15)19(2)18(21)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyLJGJXIQWFWONRL-CHWSQXEVSA-N
MW345.40 g/mol
LogP1.44
Rot. Bonds4

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

(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122115197) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122115197
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C18H23N3O4/c1-12-13(17(23)24)6-5-10-20(12)16(22)9-11-21-15-8-4-3-7-14(15)19(2)18(21)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyLJGJXIQWFWONRL-CHWSQXEVSA-N
XLogP1.44
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid (CID 122115197) is (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCn1c(=O)n(C)c2ccccc21.
What is the InChIKey of (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is LJGJXIQWFWONRL-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-13(17(23)24)6-5-10-20(12)16(22)9-11-21-15-8-4-3-7-14(15)19(2)18(21)25/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.44, 4 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-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).