ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate

C19H25NO5 — CID 126668338

IUPACethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CC(OC(=O)c2ccccc2)CC1C1OC1C
InChIInChI=1S/C19H25NO5/c1-4-23-19(22)20-12(2)10-15(11-16(20)17-13(3)24-17)25-18(21)14-8-6-5-7-9-14/h5-9,12-13,15-17H,4,10-11H2,1-3H3
InChIKeyJAMVYXONNDRMAL-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.01
Rot. Bonds4

About ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate

ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate (PubChem CID 126668338) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate
PubChem CID126668338
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nameethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CC(OC(=O)c2ccccc2)CC1C1OC1C
InChIInChI=1S/C19H25NO5/c1-4-23-19(22)20-12(2)10-15(11-16(20)17-13(3)24-17)25-18(21)14-8-6-5-7-9-14/h5-9,12-13,15-17H,4,10-11H2,1-3H3
InChIKeyJAMVYXONNDRMAL-UHFFFAOYSA-N
XLogP3.01
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
CID 149067445
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
ethyl (2R,4S)-7-(2-hydroxy-2-phenylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126670991
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
2-[(1S,2S,4S)-4-benzoyloxy-2-hydroxycyclopentyl]acetic acid
CID 22795466

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate (CID 126668338) is ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate is CCOC(=O)N1C(C)CC(OC(=O)c2ccccc2)CC1C1OC1C.
What is the InChIKey of ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate?
The InChIKey is JAMVYXONNDRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-23-19(22)20-12(2)10-15(11-16(20)17-13(3)24-17)25-18(21)14-8-6-5-7-9-14/h5-9,12-13,15-17H,4,10-11H2,1-3H3.
What are the key properties of ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate?
ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyloxy-2-methyl-6-(3-methyloxiran-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 126668338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).