2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid

C17H27N3O2 — CID 166289559

IUPAC2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid
SMILESCn1cc(CN2CC(CC(=O)O)C(C)(C)C2)c(C2CCC2)n1
InChIInChI=1S/C17H27N3O2/c1-17(2)11-20(10-14(17)7-15(21)22)9-13-8-19(3)18-16(13)12-5-4-6-12/h8,12,14H,4-7,9-11H2,1-3H3,(H,21,22)
InChIKeyBYSPMRWDQFPVTJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.62
Rot. Bonds5

About 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid

2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 166289559) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID166289559
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid
SMILESCn1cc(CN2CC(CC(=O)O)C(C)(C)C2)c(C2CCC2)n1
InChIInChI=1S/C17H27N3O2/c1-17(2)11-20(10-14(17)7-15(21)22)9-13-8-19(3)18-16(13)12-5-4-6-12/h8,12,14H,4-7,9-11H2,1-3H3,(H,21,22)
InChIKeyBYSPMRWDQFPVTJ-UHFFFAOYSA-N
XLogP2.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
rac-(2R,3R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 122155895
3,3-dimethyl-5-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]pentanoic acid
CID 164638209
3-(1,4-dimethyl-1H-pyrazol-3-yl)-2,2-dimethylpropanoic acid
CID 165606116
3-(1,5-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropanoic acid
CID 165833803
3-(1,3-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropanoic acid
CID 165833808
1-Butyl-2-(1,4-dimethylpyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 176432823
1-Butyl-2-(1,5-dimethylpyrazol-4-yl)cyclopropane-1-carboxylic acid
CID 176432824
3-(3-Tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
CID 83089381
3-(3-Tert-butyl-1-methylpyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 83094584
1-[(3-Ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 115991098
(3S,4S)-1-[(3-cyclohexyl-1-methylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045616

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid (CID 166289559) is 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid is Cn1cc(CN2CC(CC(=O)O)C(C)(C)C2)c(C2CCC2)n1.
What is the InChIKey of 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is BYSPMRWDQFPVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2)11-20(10-14(17)7-15(21)22)9-13-8-19(3)18-16(13)12-5-4-6-12/h8,12,14H,4-7,9-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 305.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-cyclobutyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166289559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).