1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid

C18H21N3O6 — CID 95866570

IUPAC1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
SMILESO=C([C@@H]1COCCO1)N1CCC(C(=O)O)(n2ccc(-c3ccco3)n2)CC1
InChIInChI=1S/C18H21N3O6/c22-16(15-12-25-10-11-27-15)20-7-4-18(5-8-20,17(23)24)21-6-3-13(19-21)14-2-1-9-26-14/h1-3,6,9,15H,4-5,7-8,10-12H2,(H,23,24)/t15-/m0/s1
InChIKeyOKDCXGIWJQBNQX-HNNXBMFYSA-N
MW375.38 g/mol
LogP0.96
Rot. Bonds4

About 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid

1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid (PubChem CID 95866570) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
PubChem CID95866570
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
SMILESO=C([C@@H]1COCCO1)N1CCC(C(=O)O)(n2ccc(-c3ccco3)n2)CC1
InChIInChI=1S/C18H21N3O6/c22-16(15-12-25-10-11-27-15)20-7-4-18(5-8-20,17(23)24)21-6-3-13(19-21)14-2-1-9-26-14/h1-3,6,9,15H,4-5,7-8,10-12H2,(H,23,24)/t15-/m0/s1
InChIKeyOKDCXGIWJQBNQX-HNNXBMFYSA-N
XLogP0.96
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid (CID 95866570) is 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid is O=C([C@@H]1COCCO1)N1CCC(C(=O)O)(n2ccc(-c3ccco3)n2)CC1.
What is the InChIKey of 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
The InChIKey is OKDCXGIWJQBNQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-16(15-12-25-10-11-27-15)20-7-4-18(5-8-20,17(23)24)21-6-3-13(19-21)14-2-1-9-26-14/h1-3,6,9,15H,4-5,7-8,10-12H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dioxane-2-carbonyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95866570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).