2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H23N3O2 — CID 103004897

IUPAC2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCn1cc(CCN2C3CCC2CC(CC(=O)O)C3)cn1
InChIInChI=1S/C15H23N3O2/c1-17-10-11(9-16-17)4-5-18-13-2-3-14(18)7-12(6-13)8-15(19)20/h9-10,12-14H,2-8H2,1H3,(H,19,20)
InChIKeyXHABLAPBXGAXKE-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.68
Rot. Bonds5

About 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 103004897) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID103004897
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCn1cc(CCN2C3CCC2CC(CC(=O)O)C3)cn1
InChIInChI=1S/C15H23N3O2/c1-17-10-11(9-16-17)4-5-18-13-2-3-14(18)7-12(6-13)8-15(19)20/h9-10,12-14H,2-8H2,1H3,(H,19,20)
InChIKeyXHABLAPBXGAXKE-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
2-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64616119
2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606159
2-[8-(3-methylbut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 114473215
2-[2-(1-methylpyrazol-4-yl)ethyl]cyclobutane-1-carboxylic acid
CID 103019561
2-[8-(3-aminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606219
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid;hydrochloride
CID 70510965
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103008489
2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid
CID 129489196
2-[1-[(1-methylpyrazol-4-yl)methylcarbamoyl]azetidin-3-yl]acetic acid
CID 64617071
2-[8-(1,5-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79611880
2-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]azetidin-3-yl]acetic acid
CID 64618242

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 103004897) is 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is Cn1cc(CCN2C3CCC2CC(CC(=O)O)C3)cn1.
What is the InChIKey of 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is XHABLAPBXGAXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-10-11(9-16-17)4-5-18-13-2-3-14(18)7-12(6-13)8-15(19)20/h9-10,12-14H,2-8H2,1H3,(H,19,20).
What are the key properties of 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 277.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(1-methylpyrazol-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 103004897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).