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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Related Compounds

1-(oxolane-3-carbonyl)-3-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 146147330
[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-(oxolan-3-yl)methanone
CID 45202488
ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 45190006
3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid
CID 166326094
5-[(3S)-oxolane-3-carbonyl]-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 95190815
oxalic acid;oxolan-3-yl-[(3S,5R)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 155870650
3-(oxolane-3-carbonyl)-11-(3-phenylpropyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 135117107
[(3S)-oxolan-3-yl]-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450456
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
CID 110215380
[(3S)-oxolan-3-yl]-[(3R)-3-phenylazepan-1-yl]methanone
CID 129354509
[(3S)-oxolan-3-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95272421

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).