3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate

C19H31NO8 — CID 155577245

IUPAC3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC1(CC(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31NO8/c1-6-25-14(21)12-15(22)27-19(13-16(23)26-7-2)8-10-20(11-9-19)17(24)28-18(3,4)5/h6-13H2,1-5H3
InChIKeyKUKXMWBQOQNVAU-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.21
Rot. Bonds7

About 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate

3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate (PubChem CID 155577245) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate
PubChem CID155577245
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC1(CC(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31NO8/c1-6-25-14(21)12-15(22)27-19(13-16(23)26-7-2)8-10-20(11-9-19)17(24)28-18(3,4)5/h6-13H2,1-5H3
InChIKeyKUKXMWBQOQNVAU-UHFFFAOYSA-N
XLogP2.21
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate with MolForge

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Related Compounds

tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 165456985
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 135316930
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
tert-butyl 9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecane-3-carboxylate
CID 178069186
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate?
The IUPAC name of 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate (CID 155577245) is 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OC1(CC(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate?
The InChIKey is KUKXMWBQOQNVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO8/c1-6-25-14(21)12-15(22)27-19(13-16(23)26-7-2)8-10-20(11-9-19)17(24)28-18(3,4)5/h6-13H2,1-5H3.
What are the key properties of 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate?
3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate has a molecular weight of 401.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 1-O-ethyl propanedioate is sourced from PubChem (CID 155577245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).