2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid

C20H32N4O3 — CID 169414385

IUPAC2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCC(C)CC[C@]1(C(=O)NCCCn2cccn2)C[C@H]2CC[C@@H]1N2CC(=O)O
InChIInChI=1S/C20H32N4O3/c1-15(2)7-8-20(13-16-5-6-17(20)24(16)14-18(25)26)19(27)21-9-3-11-23-12-4-10-22-23/h4,10,12,15-17H,3,5-9,11,13-14H2,1-2H3,(H,21,27)(H,25,26)/t16-,17+,20+/m1/s1
InChIKeyGKKXXIBHIIOFMV-UWVAXJGDSA-N
MW376.50 g/mol
LogP2.13
Rot. Bonds10

About 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid

2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid (PubChem CID 169414385) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
PubChem CID169414385
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCC(C)CC[C@]1(C(=O)NCCCn2cccn2)C[C@H]2CC[C@@H]1N2CC(=O)O
InChIInChI=1S/C20H32N4O3/c1-15(2)7-8-20(13-16-5-6-17(20)24(16)14-18(25)26)19(27)21-9-3-11-23-12-4-10-22-23/h4,10,12,15-17H,3,5-9,11,13-14H2,1-2H3,(H,21,27)(H,25,26)/t16-,17+,20+/m1/s1
InChIKeyGKKXXIBHIIOFMV-UWVAXJGDSA-N
XLogP2.13
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4R)-7-[2-(ethylamino)-2-oxoethyl]-2-(3-methylbutyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170510026
(1S,2S,4R)-7-(3-methylbut-2-enyl)-2-(3-methylbutyl)-N-[3-(2H-tetrazol-5-yl)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170512232
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 51077805
2-[2-methylpropyl(3-pyrazol-1-ylpropylcarbamoyl)amino]acetic acid
CID 103995728
1-amino-3-methyl-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 112701607
1-(1-cyclopropylethyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47221371
2-[methyl(1-phenylethyl)amino]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 60500518
1-(2-methylpropyl)-5-oxo-N-(3-pyrazol-1-ylpropyl)pyrrolidine-3-carboxamide
CID 47025566
1-(2-pyrazol-1-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096262
N-propyl-2-(3-pyrazol-1-ylpropylamino)propanamide
CID 113223084
2-(cyclopropylamino)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 115761179

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid (CID 169414385) is 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid is CC(C)CC[C@]1(C(=O)NCCCn2cccn2)C[C@H]2CC[C@@H]1N2CC(=O)O.
What is the InChIKey of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The InChIKey is GKKXXIBHIIOFMV-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-15(2)7-8-20(13-16-5-6-17(20)24(16)14-18(25)26)19(27)21-9-3-11-23-12-4-10-22-23/h4,10,12,15-17H,3,5-9,11,13-14H2,1-2H3,(H,21,27)(H,25,26)/t16-,17+,20+/m1/s1.
What are the key properties of 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid is sourced from PubChem (CID 169414385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).