ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate

C21H31NO5 — CID 11717794

IUPACethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate
SMILESCCOC(=O)CCN1CC(C(=O)OCC)CCC1COCc1ccccc1
InChIInChI=1S/C21H31NO5/c1-3-26-20(23)12-13-22-14-18(21(24)27-4-2)10-11-19(22)16-25-15-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKeyZAIDVBLEGBGWMZ-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.80
Rot. Bonds10

About ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate

ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate (PubChem CID 11717794) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate
PubChem CID11717794
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate
SMILESCCOC(=O)CCN1CC(C(=O)OCC)CCC1COCc1ccccc1
InChIInChI=1S/C21H31NO5/c1-3-26-20(23)12-13-22-14-18(21(24)27-4-2)10-11-19(22)16-25-15-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKeyZAIDVBLEGBGWMZ-UHFFFAOYSA-N
XLogP2.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-hydroxy-8-(phenylmethoxymethyl)-1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
CID 54703255
alfa-oxo[(Phenylmethoxy) carbonyl]-1-piperidine acetic acid methyl ester
CID 9817974
1-[2-[Bis(4-methylphenyl)methoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 14698955
3-Piperidinecarboxylic acid, 1-methyl-, benzyl ester
CID 201117
(S)-8-Methyl-3-(1-phenyl-propoxy)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44348881
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
CID 44534575
Benzoic acid, 3-methyl-3-(4'-methylpiperidino)propyl ester
CID 46999
Benzoic acid, 5-(2'-methylpiperidino)pentyl ester
CID 47003
Ethyl 4-(benzoyloxy)-1-(butan-2-yl)piperidine-3-carboxylate--hydrogen bromide (1/1)
CID 3060618
Ethyl 4-(benzoyloxy)-1-(propan-2-yl)piperidine-3-carboxylate--hydrogen bromide (1/1)
CID 3060630
Methyl N-Cbz-piperidine-2-carboxylate
CID 11011289
Benzyl ethyl piperidine-1,3-dicarboxylate
CID 17999271

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate (CID 11717794) is ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate is CCOC(=O)CCN1CC(C(=O)OCC)CCC1COCc1ccccc1.
What is the InChIKey of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
The InChIKey is ZAIDVBLEGBGWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-3-26-20(23)12-13-22-14-18(21(24)27-4-2)10-11-19(22)16-25-15-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3.
What are the key properties of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate is sourced from PubChem (CID 11717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).