1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid

C22H28N4O4 — CID 146147329

IUPAC1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(C1CCOC1)N1CCCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)C1
InChIInChI=1S/C22H28N4O4/c27-20(18-8-12-30-15-18)25-10-4-9-22(16-25,21(28)29)13-19-14-26(24-23-19)11-7-17-5-2-1-3-6-17/h1-3,5-6,14,18H,4,7-13,15-16H2,(H,28,29)
InChIKeyBCHWIJPRYBXVEF-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.79
Rot. Bonds7

About 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid

1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 146147329) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID146147329
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(C1CCOC1)N1CCCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)C1
InChIInChI=1S/C22H28N4O4/c27-20(18-8-12-30-15-18)25-10-4-9-22(16-25,21(28)29)13-19-14-26(24-23-19)11-7-17-5-2-1-3-6-17/h1-3,5-6,14,18H,4,7-13,15-16H2,(H,28,29)
InChIKeyBCHWIJPRYBXVEF-UHFFFAOYSA-N
XLogP1.79
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 146147329) is 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid is O=C(C1CCOC1)N1CCCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)C1.
What is the InChIKey of 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BCHWIJPRYBXVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-20(18-8-12-30-15-18)25-10-4-9-22(16-25,21(28)29)13-19-14-26(24-23-19)11-7-17-5-2-1-3-6-17/h1-3,5-6,14,18H,4,7-13,15-16H2,(H,28,29).
What are the key properties of 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolane-3-carbonyl)-3-[[1-(2-phenylethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146147329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).