2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid

C12H16N4O4 — CID 66370489

IUPAC2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)N2CC3CCC(C2)O3)cn1
InChIInChI=1S/C12H16N4O4/c17-11(18)7-16-4-8(3-13-16)14-12(19)15-5-9-1-2-10(6-15)20-9/h3-4,9-10H,1-2,5-7H2,(H,14,19)(H,17,18)
InChIKeyBAOAGHDGHZZCJL-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.36
Rot. Bonds3

About 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid

2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 66370489) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID66370489
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)N2CC3CCC(C2)O3)cn1
InChIInChI=1S/C12H16N4O4/c17-11(18)7-16-4-8(3-13-16)14-12(19)15-5-9-1-2-10(6-15)20-9/h3-4,9-10H,1-2,5-7H2,(H,14,19)(H,17,18)
InChIKeyBAOAGHDGHZZCJL-UHFFFAOYSA-N
XLogP0.36
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4,4-dimethylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 62931716
2-[4-[[(2R,5R)-5-methyloxolane-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 138002028
2-[4-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 61408275
2-[4-[(4,4-dimethylazepane-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 65282174
2-[4-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 106315758
2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetic acid
CID 61018747
2-[4-[(2-methylpyrrolidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61207089
2-[4-[(2-methylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61186790
2-[4-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 63162069
2-[4-[(2,4-dimethylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 62330404
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyridine-3-carboxylic acid
CID 66371481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid (CID 66370489) is 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)N2CC3CCC(C2)O3)cn1.
What is the InChIKey of 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is BAOAGHDGHZZCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-11(18)7-16-4-8(3-13-16)14-12(19)15-5-9-1-2-10(6-15)20-9/h3-4,9-10H,1-2,5-7H2,(H,14,19)(H,17,18).
What are the key properties of 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid?
2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 66370489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).