2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid

C13H19N3O3 — CID 115289423

IUPAC2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid
SMILESCn1cc(C(C(=O)O)N2CC3(CCOCC3)C2)cn1
InChIInChI=1S/C13H19N3O3/c1-15-7-10(6-14-15)11(12(17)18)16-8-13(9-16)2-4-19-5-3-13/h6-7,11H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyLUUXBUUBAODPQB-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.66
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid

2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid (PubChem CID 115289423) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid
PubChem CID115289423
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid
SMILESCn1cc(C(C(=O)O)N2CC3(CCOCC3)C2)cn1
InChIInChI=1S/C13H19N3O3/c1-15-7-10(6-14-15)11(12(17)18)16-8-13(9-16)2-4-19-5-3-13/h6-7,11H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyLUUXBUUBAODPQB-UHFFFAOYSA-N
XLogP0.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-thiophen-2-ylacetic acid
CID 113278959
2-(5-azaspiro[2.3]hexan-5-yl)-2-phenylacetic acid
CID 79687237
2-(1-methylpyrazol-4-yl)-2-(2-oxoimidazolidin-1-yl)acetic acid
CID 115288840
N-[(4-methyloxan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 103903333
2-(1-methylpyrazol-4-yl)pentanoic acid
CID 83042529
1-[amino-(1-methylpyrazol-4-yl)methyl]cyclobutane-1-carboxylic acid
CID 130575386
2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid
CID 116814510
N-[1-[(2S)-2-(1-methylpyrazol-4-yl)-2-morpholin-4-ylacetyl]piperidin-4-yl]benzamide
CID 96528027
2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid
CID 155958510
2-amino-1-(3-methylmorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 113279808
(1-methylcyclohexyl)-(1-methylpyrazol-4-yl)methanol
CID 106830809
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid (CID 115289423) is 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid is Cn1cc(C(C(=O)O)N2CC3(CCOCC3)C2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid?
The InChIKey is LUUXBUUBAODPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-15-7-10(6-14-15)11(12(17)18)16-8-13(9-16)2-4-19-5-3-13/h6-7,11H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid?
2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid has a molecular weight of 265.31 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid is sourced from PubChem (CID 115289423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).