2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

C22H31N3O3 — CID 125418260

IUPAC2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(C[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)nc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-22(2,3)13-20(26)25-10-9-15(12-21(27)28)16(14-25)11-19-23-17-7-5-6-8-18(17)24(19)4/h5-8,15-16H,9-14H2,1-4H3,(H,27,28)/t15-,16-/m0/s1
InChIKeyPZBVNTIXTKGSJL-HOTGVXAUSA-N
MW385.51 g/mol
LogP3.49
Rot. Bonds5

About 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 125418260) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID125418260
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESCn1c(C[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)nc2ccccc21
InChIInChI=1S/C22H31N3O3/c1-22(2,3)13-20(26)25-10-9-15(12-21(27)28)16(14-25)11-19-23-17-7-5-6-8-18(17)24(19)4/h5-8,15-16H,9-14H2,1-4H3,(H,27,28)/t15-,16-/m0/s1
InChIKeyPZBVNTIXTKGSJL-HOTGVXAUSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-(cyclohexylcarbamoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799489
2-[1-(4-chlorobenzoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799595
2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162800085
2-[1-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162877142
2-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79750115
4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509662
2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]cyclopentan-1-amine
CID 79750960
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892629
2-[(1-methylbenzimidazol-2-yl)methyl]cyclopentan-1-one
CID 79750868
cyclopropyl-[(3S,4S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methylamino]piperidin-1-yl]methanone
CID 96513528
1-(2,2-dimethylpropyl)-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 110747240
2-(1-methylbenzimidazol-2-yl)-1-(2-methylcyclopropyl)ethanone
CID 79754172

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid (CID 125418260) is 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is Cn1c(C[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is PZBVNTIXTKGSJL-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)13-20(26)25-10-9-15(12-21(27)28)16(14-25)11-19-23-17-7-5-6-8-18(17)24(19)4/h5-8,15-16H,9-14H2,1-4H3,(H,27,28)/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 385.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 125418260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).