ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate

C17H22N4O3 — CID 31463500

IUPACethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)nnn3CC)C1
InChIInChI=1S/C17H22N4O3/c1-3-21-15-8-7-12(10-14(15)18-19-21)16(22)20-9-5-6-13(11-20)17(23)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3/t13-/m1/s1
InChIKeyGLZDEHPMRFMVBZ-CYBMUJFWSA-N
MW330.39 g/mol
LogP1.87
Rot. Bonds4

About ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 31463500) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
PubChem CID31463500
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)nnn3CC)C1
InChIInChI=1S/C17H22N4O3/c1-3-21-15-8-7-12(10-14(15)18-19-21)16(22)20-9-5-6-13(11-20)17(23)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3/t13-/m1/s1
InChIKeyGLZDEHPMRFMVBZ-CYBMUJFWSA-N
XLogP1.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
(1-ethylbenzotriazol-5-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900282
ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate
CID 53085172
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carbonyl)piperidine-3-carboxylate
CID 46355194
ethyl 1-(1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 110765068
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate (CID 31463500) is ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)nnn3CC)C1.
What is the InChIKey of ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is GLZDEHPMRFMVBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-21-15-8-7-12(10-14(15)18-19-21)16(22)20-9-5-6-13(11-20)17(23)24-4-2/h7-8,10,13H,3-6,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 31463500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).